2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

C27H39N5O7 — CID 22706362

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (PubChem CID 22706362) has the molecular formula C27H39N5O7 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 22706362
• Molecular Formula: C27H39N5O7
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
• SMILES: CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C27H39N5O7/c1-5-15(4)23(32-24(35)18(28)10-14(2)3)26(37)30-20(25(36)31-21(27(38)39)12-22(33)34)11-16-13-29-19-9-7-6-8-17(16)19/h6-9,13-15,18,20-21,23,29H,5,10-12,28H2,1-4H3,(H,30,37)(H,31,36)(H,32,35)(H,33,34)(H,38,39)
• InChIKey: FUZDPLJSNXCQEW-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid (CID 22706362) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?

The InChIKey is FUZDPLJSNXCQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O7/c1-5-15(4)23(32-24(35)18(28)10-14(2)3)26(37)30-20(25(36)31-21(27(38)39)12-22(33)34)11-16-13-29-19-9-7-6-8-17(16)19/h6-9,13-15,18,20-21,23,29H,5,10-12,28H2,1-4H3,(H,30,37)(H,31,36)(H,32,35)(H,33,34)(H,38,39).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid?

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid has a molecular weight of 545.64 g/mol, XLogP of 1.14, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 22706362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).