(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

C72H103N11O9S2 — CID 58208781

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (PubChem CID 58208781) has the molecular formula C72H103N11O9S2 and a molecular weight of 1330.82 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58208781
• Molecular Formula: C72H103N11O9S2
• Molecular Weight: 1330.82 g/mol
• Exact Mass: 1329.74
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide
• SMILES: CCCC(=O)Cc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C2CCN(C(=O)CCCCCCCNC(C)C3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(CC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1
• InChI: InChI=1S/C72H103N11O9S2/c1-8-24-54(84)44-58-75-61(50-26-16-14-17-27-50)69(93-58)79-67(89)56-30-22-40-82(56)71(91)63(78-66(88)48(6)73-7)52-35-33-49(34-36-52)47(5)74-39-21-13-11-12-20-32-60(86)81-42-37-53(38-43-81)64(77-65(87)46(4)10-3)72(92)83-41-23-31-57(83)68(90)80-70-62(51-28-18-15-19-29-51)76-59(94-70)45-55(85)25-9-2/h14-19,26-29,46-49,52-53,56-57,63-64,73-74H,8-13,20-25,30-45H2,1-7H3,(H,77,87)(H,78,88)(H,79,89)(H,80,90)/t46-,47?,48+,49?,52?,56+,57+,63+,64+/m1/s1
• InChIKey: ZLQTWNGXZIEUSF-CQQLSPFXSA-N
• XLogP: 10.30
• TPSA: 261.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.82
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide (CID 58208781) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is CCCC(=O)Cc1nc(-c2ccccc2)c(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C2CCN(C(=O)CCCCCCCNC(C)C3CCC([C@H](NC(=O)[C@H](C)NC)C(=O)N4CCC[C@H]4C(=O)Nc4sc(CC(=O)CCC)nc4-c4ccccc4)CC3)CC2)s1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZLQTWNGXZIEUSF-CQQLSPFXSA-N. The full InChI is InChI=1S/C72H103N11O9S2/c1-8-24-54(84)44-58-75-61(50-26-16-14-17-27-50)69(93-58)79-67(89)56-30-22-40-82(56)71(91)63(78-66(88)48(6)73-7)52-35-33-49(34-36-52)47(5)74-39-21-13-11-12-20-32-60(86)81-42-37-53(38-43-81)64(77-65(87)46(4)10-3)72(92)83-41-23-31-57(83)68(90)80-70-62(51-28-18-15-19-29-51)76-59(94-70)45-55(85)25-9-2/h14-19,26-29,46-49,52-53,56-57,63-64,73-74H,8-13,20-25,30-45H2,1-7H3,(H,77,87)(H,78,88)(H,79,89)(H,80,90)/t46-,47?,48+,49?,52?,56+,57+,63+,64+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 1330.82 g/mol, XLogP of 10.30, 34 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[1-[[8-[4-[(1S)-1-[[(2R)-2-methylbutanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]-8-oxooctyl]amino]ethyl]cyclohexyl]acetyl]-N-[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58208781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).