(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C37H55N7O10 — CID 70078735

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70078735) has the molecular formula C37H55N7O10 and a molecular weight of 757.89 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 70078735
• Molecular Formula: C37H55N7O10
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.40
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C)C(C)CC
• InChI: InChI=1S/C37H55N7O10/c1-8-20(5)31(40-22(7)45)37(54)44-32(21(6)9-2)36(53)42-26(16-23-18-39-25-13-11-10-12-24(23)25)33(50)41-27(17-29(48)49)34(51)43-30(19(3)4)35(52)38-15-14-28(46)47/h10-13,18-21,26-27,30-32,39H,8-9,14-17H2,1-7H3,(H,38,52)(H,40,45)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,46,47)(H,48,49)/t20?,21?,26-,27-,30-,31-,32-/m0/s1
• InChIKey: MKTGHGBLCWFGRJ-BTQLGXLGSA-N
• XLogP: 0.97
• TPSA: 264.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 70078735) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CCC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C)C(C)CC.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MKTGHGBLCWFGRJ-BTQLGXLGSA-N. The full InChI is InChI=1S/C37H55N7O10/c1-8-20(5)31(40-22(7)45)37(54)44-32(21(6)9-2)36(53)42-26(16-23-18-39-25-13-11-10-12-24(23)25)33(50)41-27(17-29(48)49)34(51)43-30(19(3)4)35(52)38-15-14-28(46)47/h10-13,18-21,26-27,30-32,39H,8-9,14-17H2,1-7H3,(H,38,52)(H,40,45)(H,41,50)(H,42,53)(H,43,51)(H,44,54)(H,46,47)(H,48,49)/t20?,21?,26-,27-,30-,31-,32-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 757.89 g/mol, XLogP of 0.97, 22 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70078735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).