(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C30H41N5O10 — CID 87640237

About (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87640237) has the molecular formula C30H41N5O10 and a molecular weight of 631.68 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87640237
• Molecular Formula: C30H41N5O10
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.29
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C30H41N5O10/c1-6-15(4)26(35-27(41)19(9-10-22(36)37)33-29(43)25(31)14(2)3)30(44)34-20(13-23(38)39)28(42)32-17-7-8-18-16(5)11-24(40)45-21(18)12-17/h7-8,11-12,14-15,19-20,25-26H,6,9-10,13,31H2,1-5H3,(H,32,42)(H,33,43)(H,34,44)(H,35,41)(H,36,37)(H,38,39)/t15-,19-,20-,25-,26-/m0/s1
• InChIKey: FBEFMGHJQXWRFJ-ZAJONANASA-N
• XLogP: 0.86
• TPSA: 247.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 87640237) is (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FBEFMGHJQXWRFJ-ZAJONANASA-N. The full InChI is InChI=1S/C30H41N5O10/c1-6-15(4)26(35-27(41)19(9-10-22(36)37)33-29(43)25(31)14(2)3)30(44)34-20(13-23(38)39)28(42)32-17-7-8-18-16(5)11-24(40)45-21(18)12-17/h7-8,11-12,14-15,19-20,25-26H,6,9-10,13,31H2,1-5H3,(H,32,42)(H,33,43)(H,34,44)(H,35,41)(H,36,37)(H,38,39)/t15-,19-,20-,25-,26-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 631.68 g/mol, XLogP of 0.86, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87640237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).