(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid

C239H389N29O43P2S3 — CID 160653508

About (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid (PubChem CID 160653508) has the molecular formula C239H389N29O43P2S3 and a molecular weight of 4515.05 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid
• PubChem CID: 160653508
• Molecular Formula: C239H389N29O43P2S3
• Molecular Weight: 4515.05 g/mol
• Exact Mass: 4511.78
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid
• SMILES: C=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](C)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N(C(C)C)C(C)C)C(C)C)Cc2ccccc2)nn1.CCCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](C)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N(C(C)C)C(C)C)C(C)C)Cc1ccccc1.CCCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](C)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N1CCOCC1)C(C)C)Cc1ccccc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C
• InChI: InChI=1S/C53H82N8O9S.C53H84N7O10P.C46H78N4O8S.C44H72N4O9S.C43H73N6O7P/c1-14-37(8)51(57(12)53(67)44(34(2)3)30-50(65)61(35(4)5)36(6)7)47(70-13)31-49(64)59-26-18-22-45(59)39(10)40(11)46(62)29-42(28-41-20-16-15-17-21-41)52(66)55-71(68,69)27-19-25-58-32-43(54-56-58)33-60-38(9)23-24-48(60)63;1-12-37(4)51(45(70-11)34-49(66)59-27-19-22-43(59)39(6)40(7)44(62)33-42(71(68,69)35-38(5)61)32-41-20-15-13-16-21-41)56(10)52(67)50(36(2)3)54-53(55(8)9)58-30-28-57(29-31-58)46(63)23-17-14-18-26-60-47(64)24-25-48(60)65;1-14-16-25-59(56,57)47-45(54)37(26-36-21-18-17-19-22-36)27-40(51)35(11)34(10)39-23-20-24-49(39)42(52)29-41(58-13)44(33(9)15-2)48(12)46(55)38(30(3)4)28-43(53)50(31(5)6)32(7)8;1-10-12-25-58(54,55)45-43(52)35(26-34-17-14-13-15-18-34)27-38(49)33(7)32(6)37-19-16-20-48(37)41(51)29-39(56-9)42(31(5)11-2)46(8)44(53)36(30(3)4)28-40(50)47-21-23-57-24-22-47;1-12-30(4)41(47(10)42(53)40(29(2)3)45-43(46(8)9)48-23-20-44-21-24-48)38(56-11)27-39(52)49-22-16-19-36(49)32(6)33(7)37(51)26-35(57(54,55)28-31(5)50)25-34-17-14-13-15-18-34/h15-17,20-21,23-24,32,34-37,39-40,42,44-45,47,51H,9,14,18-19,22,25-31,33H2,1-8,10-13H3,(H,55,66);13,15-16,20-21,24-25,36-37,39-40,42-43,45,50-51H,12,14,17-19,22-23,26-35H2,1-11H3,(H,68,69);17-19,21-22,30-35,37-39,41,44H,14-16,20,23-29H2,1-13H3,(H,47,54);13-15,17-18,30-33,35-37,39,42H,10-12,16,19-29H2,1-9H3,(H,45,52);13-15,17-18,29-30,32-33,35-36,38,40-41,44H,12,16,19-28H2,1-11H3,(H,54,55)/b;54-53+;;;45-43+/t37-,39+,40+,42+,44-,45-,47+,51-;37-,39+,40+,42+,43-,45+,50-,51-;33-,34+,35+,37+,38-,39-,41+,44-;31-,32+,33+,35+,36-,37-,39+,42-;30-,32+,33+,35+,36-,38+,40-,41-/m00000/s1
• InChIKey: RKSREQJGDCTDMX-OBRPLBDCSA-N
• XLogP: 28.54
• TPSA: 861.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 122
• Heavy Atoms: 316
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4515.05
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid?

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid (CID 160653508) is (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid.

What is the SMILES notation for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid?

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid is C=C1C=CC(=O)N1Cc1cn(CCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](C)[C@@H]2CCCN2C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N(C(C)C)C(C)C)C(C)C)Cc2ccccc2)nn1.CCCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](C)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N(C(C)C)C(C)C)C(C)C)Cc1ccccc1.CCCCS(=O)(=O)NC(=O)[C@@H](CC(=O)[C@H](C)[C@@H](C)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)N1CCOCC1)C(C)C)Cc1ccccc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCN(C(=O)CCCCCN2C(=O)C=CC2=O)CC1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](C)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)P(=O)(O)CC(C)=O)OC)N(C)C(=O)[C@@H](/N=C(\N(C)C)N1CCNCC1)C(C)C.

What is the InChIKey of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid?

The InChIKey is RKSREQJGDCTDMX-OBRPLBDCSA-N. The full InChI is InChI=1S/C53H82N8O9S.C53H84N7O10P.C46H78N4O8S.C44H72N4O9S.C43H73N6O7P/c1-14-37(8)51(57(12)53(67)44(34(2)3)30-50(65)61(35(4)5)36(6)7)47(70-13)31-49(64)59-26-18-22-45(59)39(10)40(11)46(62)29-42(28-41-20-16-15-17-21-41)52(66)55-71(68,69)27-19-25-58-32-43(54-56-58)33-60-38(9)23-24-48(60)63;1-12-37(4)51(45(70-11)34-49(66)59-27-19-22-43(59)39(6)40(7)44(62)33-42(71(68,69)35-38(5)61)32-41-20-15-13-16-21-41)56(10)52(67)50(36(2)3)54-53(55(8)9)58-30-28-57(29-31-58)46(63)23-17-14-18-26-60-47(64)24-25-48(60)65;1-14-16-25-59(56,57)47-45(54)37(26-36-21-18-17-19-22-36)27-40(51)35(11)34(10)39-23-20-24-49(39)42(52)29-41(58-13)44(33(9)15-2)48(12)46(55)38(30(3)4)28-43(53)50(31(5)6)32(7)8;1-10-12-25-58(54,55)45-43(52)35(26-34-17-14-13-15-18-34)27-38(49)33(7)32(6)37-19-16-20-48(37)41(51)29-39(56-9)42(31(5)11-2)46(8)44(53)36(30(3)4)28-40(50)47-21-23-57-24-22-47;1-12-30(4)41(47(10)42(53)40(29(2)3)45-43(46(8)9)48-23-20-44-21-24-48)38(56-11)27-39(52)49-22-16-19-36(49)32(6)33(7)37(51)26-35(57(54,55)28-31(5)50)25-34-17-14-13-15-18-34/h15-17,20-21,23-24,32,34-37,39-40,42,44-45,47,51H,9,14,18-19,22,25-31,33H2,1-8,10-13H3,(H,55,66);13,15-16,20-21,24-25,36-37,39-40,42-43,45,50-51H,12,14,17-19,22-23,26-35H2,1-11H3,(H,68,69);17-19,21-22,30-35,37-39,41,44H,14-16,20,23-29H2,1-13H3,(H,47,54);13-15,17-18,30-33,35-37,39,42H,10-12,16,19-29H2,1-9H3,(H,45,52);13-15,17-18,29-30,32-33,35-36,38,40-41,44H,12,16,19-28H2,1-11H3,(H,54,55)/b;54-53+;;;45-43+/t37-,39+,40+,42+,44-,45-,47+,51-;37-,39+,40+,42+,43-,45+,50-,51-;33-,34+,35+,37+,38-,39-,41+,44-;31-,32+,33+,35+,36-,37-,39+,42-;30-,32+,33+,35+,36-,38+,40-,41-/m00000/s1.

What are the key properties of (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid?

(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid has a molecular weight of 4515.05 g/mol, XLogP of 28.54, 122 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-7-(butylsulfonylamino)-3-methyl-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;(2R,5R,6R)-2-benzyl-N-butylsulfonyl-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-morpholin-4-yl-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxoheptanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-6-benzyl-3-methyl-7-[3-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfonylamino]-4,7-dioxoheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-N',N',2-tri(propan-2-yl)butanediamide;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid;[(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxo-1-phenylheptan-2-yl]-(2-oxopropyl)phosphinic acid is sourced from PubChem (CID 160653508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).