4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide

C70H98N12O10S2 — CID 58208724

About 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide

4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide (PubChem CID 58208724) has the molecular formula C70H98N12O10S2 and a molecular weight of 1331.76 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide
• PubChem CID: 58208724
• Molecular Formula: C70H98N12O10S2
• Molecular Weight: 1331.76 g/mol
• Exact Mass: 1330.70
• IUPAC Name: 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-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(=O)N3CCC([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/C70H98N12O10S2/c1-7-23-51(83)43-55-73-58(47-25-15-13-16-26-47)66(93-55)77-64(88)53-29-21-37-81(53)68(90)60(75-62(86)45(4)9-3)49-32-39-79(40-33-49)57(85)31-19-11-10-12-20-36-72-70(92)80-41-34-50(35-42-80)61(76-63(87)46(5)71-6)69(91)82-38-22-30-54(82)65(89)78-67-59(48-27-17-14-18-28-48)74-56(94-67)44-52(84)24-8-2/h13-18,25-28,45-46,49-50,53-54,60-61,71H,7-12,19-24,29-44H2,1-6H3,(H,72,92)(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t45-,46+,53+,54+,60+,61+/m1/s1
• InChIKey: FTIAOJIXIZEHLF-KPYCCBDSSA-N
• XLogP: 8.94
• TPSA: 281.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1331.76
LogP ≤ 5	8.94
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 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide?

The IUPAC name of 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide (CID 58208724) is 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide?

The canonical SMILES for 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-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(=O)N3CCC([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 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide?

The InChIKey is FTIAOJIXIZEHLF-KPYCCBDSSA-N. The full InChI is InChI=1S/C70H98N12O10S2/c1-7-23-51(83)43-55-73-58(47-25-15-13-16-26-47)66(93-55)77-64(88)53-29-21-37-81(53)68(90)60(75-62(86)45(4)9-3)49-32-39-79(40-33-49)57(85)31-19-11-10-12-20-36-72-70(92)80-41-34-50(35-42-80)61(76-63(87)46(5)71-6)69(91)82-38-22-30-54(82)65(89)78-67-59(48-27-17-14-18-28-48)74-56(94-67)44-52(84)24-8-2/h13-18,25-28,45-46,49-50,53-54,60-61,71H,7-12,19-24,29-44H2,1-6H3,(H,72,92)(H,75,86)(H,76,87)(H,77,88)(H,78,89)/t45-,46+,53+,54+,60+,61+/m1/s1.

What are the key properties of 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide?

4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide has a molecular weight of 1331.76 g/mol, XLogP of 8.94, 32 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-[[2-(2-oxopentyl)-4-phenyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidin-1-yl]ethyl]-N-[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]piperidine-1-carboxamide is sourced from PubChem (CID 58208724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).