(2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid

C64H86N8O12S — CID 134545011

About (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid (PubChem CID 134545011) has the molecular formula C64H86N8O12S and a molecular weight of 1191.50 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid
• PubChem CID: 134545011
• Molecular Formula: C64H86N8O12S
• Molecular Weight: 1191.50 g/mol
• Exact Mass: 1190.61
• IUPAC Name: (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid
• SMILES: CC[C@@H](C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OCC(=O)NOCc3ccc(NC(=O)OCC4CCN(c5ccccccccc5)CC4)cc3)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C64H86N8O12S/c1-9-43(4)58(68-60(76)54-21-17-18-32-70(54)7)62(77)71(8)55(42(2)3)37-56(84-45(6)73)61-67-53(41-85-61)59(75)65-50(35-44(5)63(78)79)36-46-24-28-52(29-25-46)81-40-57(74)69-83-39-47-22-26-49(27-23-47)66-64(80)82-38-48-30-33-72(34-31-48)51-19-15-13-11-10-12-14-16-20-51/h10-16,19-20,22-29,41-44,48,50,54-56,58H,9,17-18,21,30-40H2,1-8H3,(H,65,75)(H,66,80)(H,68,76)(H,69,74)(H,78,79)/b11-10-,12-10-,13-11-,14-12+,15-13+,16-14+,19-15+,20-16-,51-19+,51-20+/t43-,44+,50-,54-,55-,56?,58?/m1/s1
• InChIKey: UBYKRSFJIPGSJG-RYNUCXRKSA-N
• XLogP: 9.30
• TPSA: 247.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.50
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid (CID 134545011) is (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid is CC[C@@H](C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](CC(OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(OCC(=O)NOCc3ccc(NC(=O)OCC4CCN(c5ccccccccc5)CC4)cc3)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid?

The InChIKey is UBYKRSFJIPGSJG-RYNUCXRKSA-N. The full InChI is InChI=1S/C64H86N8O12S/c1-9-43(4)58(68-60(76)54-21-17-18-32-70(54)7)62(77)71(8)55(42(2)3)37-56(84-45(6)73)61-67-53(41-85-61)59(75)65-50(35-44(5)63(78)79)36-46-24-28-52(29-25-46)81-40-57(74)69-83-39-47-22-26-49(27-23-47)66-64(80)82-38-48-30-33-72(34-31-48)51-19-15-13-11-10-12-14-16-20-51/h10-16,19-20,22-29,41-44,48,50,54-56,58H,9,17-18,21,30-40H2,1-8H3,(H,65,75)(H,66,80)(H,68,76)(H,69,74)(H,78,79)/b11-10-,12-10-,13-11-,14-12+,15-13+,16-14+,19-15+,20-16-,51-19+,51-20+/t43-,44+,50-,54-,55-,56?,58?/m1/s1.

What are the key properties of (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid has a molecular weight of 1191.50 g/mol, XLogP of 9.30, 28 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(3R)-1-acetyloxy-4-methyl-3-[methyl-[(3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[2-[[4-[[1-(cyclodecapentaenyl)piperidin-4-yl]methoxycarbonylamino]phenyl]methoxyamino]-2-oxoethoxy]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 134545011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).