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

C67H81BrFN7O17S — CID 158031119

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

(3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid (PubChem CID 158031119) has the molecular formula C67H81BrFN7O17S and a molecular weight of 1387.39 g/mol. Its IUPAC name is (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid.

Molecular Properties

• Compound Name: (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid
• PubChem CID: 158031119
• Molecular Formula: C67H81BrFN7O17S
• Molecular Weight: 1387.39 g/mol
• Exact Mass: 1385.46
• IUPAC Name: (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid
• SMILES: Cc1ccc(C(=O)NCCCC[C@H](CC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c2ccc(Br)cc2C)Cc2cccc(F)c2)C(N)=O)cc1
• InChI: InChI=1S/C67H81BrFN7O17S/c1-40-17-19-43(20-18-40)64(88)71-28-9-7-12-44(63(70)87)32-51(77)14-4-3-8-27-72-65(89)45(21-25-60(81)82)35-57(79)55(34-48-38-73-54-16-6-5-15-53(48)54)75-67(91)47(30-42-11-10-13-50(69)31-42)33-52(78)39-74-66(90)46(22-26-61(83)84)36-58(80)56(37-62(85)86)76-94(92,93)59-24-23-49(68)29-41(59)2/h5-6,10-11,13,15-20,23-24,29,31,38,44-47,55-56,73,76H,3-4,7-9,12,14,21-22,25-28,30,32-37,39H2,1-2H3,(H2,70,87)(H,71,88)(H,72,89)(H,74,90)(H,75,91)(H,81,82)(H,83,84)(H,85,86)/t44-,45-,46-,47-,55+,56-/m1/s1
• InChIKey: NTVAWIIUSPXHBW-CYPCMCRHSA-N
• XLogP: 6.69
• TPSA: 401.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.39
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid (CID 158031119) is (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid.

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

The canonical SMILES for (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid is Cc1ccc(C(=O)NCCCC[C@H](CC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](CC(=O)O)NS(=O)(=O)c2ccc(Br)cc2C)Cc2cccc(F)c2)C(N)=O)cc1.

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

The InChIKey is NTVAWIIUSPXHBW-CYPCMCRHSA-N. The full InChI is InChI=1S/C67H81BrFN7O17S/c1-40-17-19-43(20-18-40)64(88)71-28-9-7-12-44(63(70)87)32-51(77)14-4-3-8-27-72-65(89)45(21-25-60(81)82)35-57(79)55(34-48-38-73-54-16-6-5-15-53(48)54)75-67(91)47(30-42-11-10-13-50(69)31-42)33-52(78)39-74-66(90)46(22-26-61(83)84)36-58(80)56(37-62(85)86)76-94(92,93)59-24-23-49(68)29-41(59)2/h5-6,10-11,13,15-20,23-24,29,31,38,44-47,55-56,73,76H,3-4,7-9,12,14,21-22,25-28,30,32-37,39H2,1-2H3,(H2,70,87)(H,71,88)(H,72,89)(H,74,90)(H,75,91)(H,81,82)(H,83,84)(H,85,86)/t44-,45-,46-,47-,55+,56-/m1/s1.

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

(3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid has a molecular weight of 1387.39 g/mol, XLogP of 6.69, 44 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-[(4-bromo-2-methylphenyl)sulfonylamino]-6-[[(4R)-5-[[(2S,5R)-5-[[(8R)-8-carbamoyl-12-[(4-methylbenzoyl)amino]-6-oxododecyl]carbamoyl]-7-carboxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]amino]-4-[(3-fluorophenyl)methyl]-2,5-dioxopentyl]carbamoyl]-4-oxononanedioic acid is sourced from PubChem (CID 158031119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).