(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid

C54H74FN7O14 — CID 158655154

About (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid

(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid (PubChem CID 158655154) has the molecular formula C54H74FN7O14 and a molecular weight of 1064.22 g/mol. Its IUPAC name is (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid.

Molecular Properties

• Compound Name: (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid
• PubChem CID: 158655154
• Molecular Formula: C54H74FN7O14
• Molecular Weight: 1064.22 g/mol
• Exact Mass: 1063.53
• IUPAC Name: (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid
• SMILES: CNCCCC[C@H](CC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NC)Cc1cccc(F)c1)C(N)=O
• InChI: InChI=1S/C54H74FN7O14/c1-57-21-9-7-12-34(51(56)73)25-40(63)14-4-3-8-22-59-52(74)35(17-19-48(67)68)29-47(66)45(27-38-31-60-43-16-6-5-15-42(38)43)62-54(76)37(23-33-11-10-13-39(55)24-33)26-41(64)32-61-53(75)36(18-20-49(69)70)28-46(65)44(58-2)30-50(71)72/h5-6,10-11,13,15-16,24,31,34-37,44-45,57-58,60H,3-4,7-9,12,14,17-23,25-30,32H2,1-2H3,(H2,56,73)(H,59,74)(H,61,75)(H,62,76)(H,67,68)(H,69,70)(H,71,72)/t34-,35-,36-,37-,44-,45+/m1/s1
• InChIKey: XTORESRUQUQFGT-UXSCXSJTSA-N
• XLogP: 3.34
• TPSA: 350.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 41
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.22
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid?

The IUPAC name of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid (CID 158655154) is (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid.

What is the SMILES notation for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid?

The canonical SMILES for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid is CNCCCC[C@H](CC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NC)Cc1cccc(F)c1)C(N)=O.

What is the InChIKey of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid?

The InChIKey is XTORESRUQUQFGT-UXSCXSJTSA-N. The full InChI is InChI=1S/C54H74FN7O14/c1-57-21-9-7-12-34(51(56)73)25-40(63)14-4-3-8-22-59-52(74)35(17-19-48(67)68)29-47(66)45(27-38-31-60-43-16-6-5-15-42(38)43)62-54(76)37(23-33-11-10-13-39(55)24-33)26-41(64)32-61-53(75)36(18-20-49(69)70)28-46(65)44(58-2)30-50(71)72/h5-6,10-11,13,15-16,24,31,34-37,44-45,57-58,60H,3-4,7-9,12,14,17-23,25-30,32H2,1-2H3,(H2,56,73)(H,59,74)(H,61,75)(H,62,76)(H,67,68)(H,69,70)(H,71,72)/t34-,35-,36-,37-,44-,45+/m1/s1.

What are the key properties of (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid?

(3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid has a molecular weight of 1064.22 g/mol, XLogP of 3.34, 41 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-(methylamino)-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-3-(methylamino)-4-oxononanedioic acid is sourced from PubChem (CID 158655154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).