(2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C62H91N7O12S — CID 139375199

About (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 139375199) has the molecular formula C62H91N7O12S and a molecular weight of 1158.51 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 139375199
• Molecular Formula: C62H91N7O12S
• Molecular Weight: 1158.51 g/mol
• Exact Mass: 1157.64
• IUPAC Name: (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCCN1CCOCCOCCOCCNC(=O)OCC1CCN(c2ccccccccc2)CC1)C(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C62H91N7O12S/c1-8-45(4)56(60(73)67(7)54(44(2)3)41-55(81-47(6)70)59-65-52(43-82-59)57(71)64-50(39-46(5)61(74)75)40-48-21-15-14-16-22-48)66-58(72)53-25-19-20-29-69(53)32-34-78-36-38-79-37-35-77-33-28-63-62(76)80-42-49-26-30-68(31-27-49)51-23-17-12-10-9-11-13-18-24-51/h9-18,21-24,43-46,49-50,53-56H,8,19-20,25-42H2,1-7H3,(H,63,76)(H,64,71)(H,66,72)(H,74,75)/b10-9-,11-9-,12-10-,13-11+,17-12+,18-13+,23-17+,24-18-,51-23+,51-24+/t45-,46+,50-,53-,54-,55?,56+/m1/s1
• InChIKey: NSKCPXKEVMWHNX-IGJJYCIXSA-N
• XLogP: 8.27
• TPSA: 227.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.51
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
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,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 139375199) is (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCCN1CCOCCOCCOCCNC(=O)OCC1CCN(c2ccccccccc2)CC1)C(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is NSKCPXKEVMWHNX-IGJJYCIXSA-N. The full InChI is InChI=1S/C62H91N7O12S/c1-8-45(4)56(60(73)67(7)54(44(2)3)41-55(81-47(6)70)59-65-52(43-82-59)57(71)64-50(39-46(5)61(74)75)40-48-21-15-14-16-22-48)66-58(72)53-25-19-20-29-69(53)32-34-78-36-38-79-37-35-77-33-28-63-62(76)80-42-49-26-30-68(31-27-49)51-23-17-12-10-9-11-13-18-24-51/h9-18,21-24,43-46,49-50,53-56H,8,19-20,25-42H2,1-7H3,(H,63,76)(H,64,71)(H,66,72)(H,74,75)/b10-9-,11-9-,12-10-,13-11+,17-12+,18-13+,23-17+,24-18-,51-23+,51-24+/t45-,46+,50-,53-,54-,55?,56+/m1/s1.

What are the key properties of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 1158.51 g/mol, XLogP of 8.27, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(3R)-1-acetyloxy-3-[[(2S,3R)-2-[[(2R)-1-[2-[2-[2-[2-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]piperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 139375199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).