(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C219H339N25O40S — CID 160527882

About (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 160527882) has the molecular formula C219H339N25O40S and a molecular weight of 3994.32 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 160527882
• Molecular Formula: C219H339N25O40S
• Molecular Weight: 3994.32 g/mol
• Exact Mass: 3991.50
• IUPAC Name: (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C74H113N9O12S.C73H114N8O14.C72H112N8O14/c1-15-49(8)67(63(94-13)45-65(88)82-37-23-28-60(82)68(95-14)51(10)69(89)79-59(71-76-35-39-96-71)41-53-24-18-16-19-25-53)81(12)73(92)57(47(4)5)44-62(86)66(48(6)7)80(11)38-33-52-29-31-54(32-30-52)42-61(85)58(27-22-34-77-74(75)93)78-70(90)56(46(2)3)43-55(84)26-20-17-21-36-83-64(87)40-50(9)72(83)91;1-16-48(8)66(62(93-13)44-64(86)80-37-24-29-59(80)67(94-14)50(10)68(87)77-58(72(91)95-15)40-52-25-19-17-20-26-52)79(12)71(90)56(46(4)5)43-61(84)65(47(6)7)78(11)38-34-51-30-32-53(33-31-51)41-60(83)57(28-23-35-75-73(74)92)76-69(88)55(45(2)3)42-54(82)27-21-18-22-36-81-63(85)39-49(9)70(81)89;1-15-47(8)65(61(93-13)43-63(85)79-36-23-28-58(79)66(94-14)49(10)67(86)76-57(71(90)91)39-51-24-18-16-19-25-51)78(12)70(89)55(45(4)5)42-60(83)64(46(6)7)77(11)37-33-50-29-31-52(32-30-50)40-59(82)56(27-22-34-74-72(73)92)75-68(87)54(44(2)3)41-53(81)26-20-17-21-35-80-62(84)38-48(9)69(80)88/h16,18-19,24-25,29-32,35,39,46-51,56-60,63,66-68H,15,17,20-23,26-28,33-34,36-38,40-45H2,1-14H3,(H,78,90)(H,79,89)(H3,75,77,93);17,19-20,25-26,30-33,45-50,55-59,62,65-67H,16,18,21-24,27-29,34-44H2,1-15H3,(H,76,88)(H,77,87)(H3,74,75,92);16,18-19,24-25,29-32,44-49,54-58,61,64-66H,15,17,20-23,26-28,33-43H2,1-14H3,(H,75,87)(H,76,86)(H,90,91)(H3,73,74,92)/t49-,50?,51+,56-,57-,58-,59-,60-,63+,66-,67-,68+;48-,49?,50+,55-,56-,57-,58-,59-,62+,65-,66-,67+;47-,48?,49+,54-,55-,56-,57-,58-,61+,64-,65-,66+/m000/s1
• InChIKey: QVDMSSWUFUVYBT-HQRMQTFZSA-N
• XLogP: 23.98
• TPSA: 869.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 44
• Rotatable Bonds: 129
• Heavy Atoms: 285
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3994.32
LogP ≤ 5	23.98
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 160527882) is (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)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)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)CC(C)C2=O)C(C)C)cc1)C(C)C.

What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is QVDMSSWUFUVYBT-HQRMQTFZSA-N. The full InChI is InChI=1S/C74H113N9O12S.C73H114N8O14.C72H112N8O14/c1-15-49(8)67(63(94-13)45-65(88)82-37-23-28-60(82)68(95-14)51(10)69(89)79-59(71-76-35-39-96-71)41-53-24-18-16-19-25-53)81(12)73(92)57(47(4)5)44-62(86)66(48(6)7)80(11)38-33-52-29-31-54(32-30-52)42-61(85)58(27-22-34-77-74(75)93)78-70(90)56(46(2)3)43-55(84)26-20-17-21-36-83-64(87)40-50(9)72(83)91;1-16-48(8)66(62(93-13)44-64(86)80-37-24-29-59(80)67(94-14)50(10)68(87)77-58(72(91)95-15)40-52-25-19-17-20-26-52)79(12)71(90)56(46(4)5)43-61(84)65(47(6)7)78(11)38-34-51-30-32-53(33-31-51)41-60(83)57(28-23-35-75-73(74)92)76-69(88)55(45(2)3)42-54(82)27-21-18-22-36-81-63(85)39-49(9)70(81)89;1-15-47(8)65(61(93-13)43-63(85)79-36-23-28-58(79)66(94-14)49(10)67(86)76-57(71(90)91)39-51-24-18-16-19-25-51)78(12)70(89)55(45(4)5)42-60(83)64(46(6)7)77(11)37-33-50-29-31-52(32-30-50)40-59(82)56(27-22-34-74-72(73)92)75-68(87)54(44(2)3)41-53(81)26-20-17-21-35-80-62(84)38-48(9)69(80)88/h16,18-19,24-25,29-32,35,39,46-51,56-60,63,66-68H,15,17,20-23,26-28,33-34,36-38,40-45H2,1-14H3,(H,78,90)(H,79,89)(H3,75,77,93);17,19-20,25-26,30-33,45-50,55-59,62,65-67H,16,18,21-24,27-29,34-44H2,1-15H3,(H,76,88)(H,77,87)(H3,74,75,92);16,18-19,24-25,29-32,44-49,54-58,61,64-66H,15,17,20-23,26-28,33-43H2,1-14H3,(H,75,87)(H,76,86)(H,90,91)(H3,73,74,92)/t49-,50?,51+,56-,57-,58-,59-,60-,63+,66-,67-,68+;48-,49?,50+,55-,56-,57-,58-,59-,62+,65-,66-,67+;47-,48?,49+,54-,55-,56-,57-,58-,61+,64-,65-,66+/m000/s1.

What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 3994.32 g/mol, XLogP of 23.98, 129 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethyl]phenyl]-2-oxohexan-3-yl]-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanamide;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 160527882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).