(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide

C204H328N22O29S5 — CID 161354201

About (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide

(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide (PubChem CID 161354201) has the molecular formula C204H328N22O29S5 and a molecular weight of 3713.33 g/mol. Its IUPAC name is (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
• PubChem CID: 161354201
• Molecular Formula: C204H328N22O29S5
• Molecular Weight: 3713.33 g/mol
• Exact Mass: 3710.35
• IUPAC Name: (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide
• SMILES: C.C.C=C(O)[C@H](Cc1ccccc1)NC(=S)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)CN)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc1ccc2ncccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=S)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C
• InChI: InChI=1S/C42H66N4O6S.C41H65N5O5S2.C41H64N4O6S.C40H66N4O6S.C38H59N5O6.2CH4/c1-11-28(4)38(45(8)41(50)32(27(2)3)24-36(48)42(6,7)26-43)35(51-9)25-37(49)46-20-15-18-33(46)39(52-10)29(5)34(47)23-31(40-44-19-21-53-40)22-30-16-13-12-14-17-30;1-12-27(4)36(45(9)40(49)30(26(2)3)24-34(47)41(6,7)42-8)33(50-10)25-35(48)46-21-16-19-32(46)37(51-11)28(5)38(52)44-31(39-43-20-22-53-39)23-29-17-14-13-15-18-29;1-11-27(4)37(44(8)40(49)31(26(2)3)24-35(47)41(6,7)42)34(50-9)25-36(48)45-20-15-18-32(45)38(51-10)28(5)33(46)23-30(39-43-19-21-52-39)22-29-16-13-12-14-17-29;1-13-26(4)36(43(10)39(48)30(25(2)3)23-34(46)40(7,8)41-9)33(49-11)24-35(47)44-21-17-20-32(44)37(50-12)27(5)38(51)42-31(28(6)45)22-29-18-15-14-16-19-29;1-11-24(4)34(42(8)37(47)28(23(2)3)21-32(44)38(6,7)39)31(48-9)22-33(45)43-19-13-15-30(43)35(49-10)25(5)36(46)41-27-16-17-29-26(20-27)14-12-18-40-29;;/h12-14,16-17,19,21,27-29,31-33,35,38-39H,11,15,18,20,22-26,43H2,1-10H3;13-15,17-18,20,22,26-28,30-33,36-37,42H,12,16,19,21,23-25H2,1-11H3,(H,44,52);12-14,16-17,19,21,26-28,30-32,34,37-38H,11,15,18,20,22-25,42H2,1-10H3;14-16,18-19,25-27,30-33,36-37,41,45H,6,13,17,20-24H2,1-5,7-12H3,(H,42,51);12,14,16-18,20,23-25,28,30-31,34-35H,11,13,15,19,21-22,39H2,1-10H3,(H,41,46);2*1H4/t28-,29-,31+,32-,33-,35+,38-,39+;27-,28+,30-,31-,32-,33+,36-,37+;27-,28-,30+,31-,32-,34+,37-,38+;26-,27+,30-,31-,32-,33+,36-,37+;24-,25+,28-,30-,31+,34-,35+;;/m00000../s1
• InChIKey: VOHZJYSRMMDSHY-PWJDXGMSSA-N
• XLogP: 31.45
• TPSA: 641.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 102
• Heavy Atoms: 260
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3713.33
LogP ≤ 5	31.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

The IUPAC name of (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide (CID 161354201) is (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

The canonical SMILES for (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide is C.C.C=C(O)[C@H](Cc1ccccc1)NC(=S)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)CN)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc1ccc2ncccc2c1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=S)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C)(C)NC)C(C)C.

What is the InChIKey of (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

The InChIKey is VOHZJYSRMMDSHY-PWJDXGMSSA-N. The full InChI is InChI=1S/C42H66N4O6S.C41H65N5O5S2.C41H64N4O6S.C40H66N4O6S.C38H59N5O6.2CH4/c1-11-28(4)38(45(8)41(50)32(27(2)3)24-36(48)42(6,7)26-43)35(51-9)25-37(49)46-20-15-18-33(46)39(52-10)29(5)34(47)23-31(40-44-19-21-53-40)22-30-16-13-12-14-17-30;1-12-27(4)36(45(9)40(49)30(26(2)3)24-34(47)41(6,7)42-8)33(50-10)25-35(48)46-21-16-19-32(46)37(51-11)28(5)38(52)44-31(39-43-20-22-53-39)23-29-17-14-13-15-18-29;1-11-27(4)37(44(8)40(49)31(26(2)3)24-35(47)41(6,7)42)34(50-9)25-36(48)45-20-15-18-32(45)38(51-10)28(5)33(46)23-30(39-43-19-21-52-39)22-29-16-13-12-14-17-29;1-13-26(4)36(43(10)39(48)30(25(2)3)23-34(46)40(7,8)41-9)33(49-11)24-35(47)44-21-17-20-32(44)37(50-12)27(5)38(51)42-31(28(6)45)22-29-18-15-14-16-19-29;1-11-24(4)34(42(8)37(47)28(23(2)3)21-32(44)38(6,7)39)31(48-9)22-33(45)43-19-13-15-30(43)35(49-10)25(5)36(46)41-27-16-17-29-26(20-27)14-12-18-40-29;;/h12-14,16-17,19,21,27-29,31-33,35,38-39H,11,15,18,20,22-26,43H2,1-10H3;13-15,17-18,20,22,26-28,30-33,36-37,42H,12,16,19,21,23-25H2,1-11H3,(H,44,52);12-14,16-17,19,21,26-28,30-32,34,37-38H,11,15,18,20,22-25,42H2,1-10H3;14-16,18-19,25-27,30-33,36-37,41,45H,6,13,17,20-24H2,1-5,7-12H3,(H,42,51);12,14,16-18,20,23-25,28,30-31,34-35H,11,13,15,19,21-22,39H2,1-10H3,(H,41,46);2*1H4/t28-,29-,31+,32-,33-,35+,38-,39+;27-,28+,30-,31-,32-,33+,36-,37+;27-,28-,30+,31-,32-,34+,37-,38+;26-,27+,30-,31-,32-,33+,36-,37+;24-,25+,28-,30-,31+,34-,35+;;/m00000../s1.

What are the key properties of (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide?

(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide has a molecular weight of 3713.33 g/mol, XLogP of 31.45, 102 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-6-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5,5-trimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-5-amino-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]-1-methoxy-2-methyl-3-sulfanylidenepropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide;methane;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]-3-sulfanylidenepropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 161354201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).