(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C35H47N7O16 — CID 10417997

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10417997) has the molecular formula C35H47N7O16 and a molecular weight of 821.79 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10417997
• Molecular Formula: C35H47N7O16
• Molecular Weight: 821.79 g/mol
• Exact Mass: 821.31
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C35H47N7O16/c1-15(2)11-21(29(36)51)40-33(55)22(12-18-5-7-19(8-6-18)28(50)35(57)58)42-31(53)20(9-10-25(44)45)39-34(56)24(14-27(48)49)41-30(52)16(3)37-32(54)23(13-26(46)47)38-17(4)43/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,36,51)(H,37,54)(H,38,43)(H,39,56)(H,40,55)(H,41,52)(H,42,53)(H,44,45)(H,46,47)(H,48,49)(H,57,58)/t16-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: ATADEVWNGVZWAH-HHGQUTBBSA-N
• XLogP: -3.21
• TPSA: 383.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.79
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10417997) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(C(=O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ATADEVWNGVZWAH-HHGQUTBBSA-N. The full InChI is InChI=1S/C35H47N7O16/c1-15(2)11-21(29(36)51)40-33(55)22(12-18-5-7-19(8-6-18)28(50)35(57)58)42-31(53)20(9-10-25(44)45)39-34(56)24(14-27(48)49)41-30(52)16(3)37-32(54)23(13-26(46)47)38-17(4)43/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,36,51)(H,37,54)(H,38,43)(H,39,56)(H,40,55)(H,41,52)(H,42,53)(H,44,45)(H,46,47)(H,48,49)(H,57,58)/t16-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 821.79 g/mol, XLogP of -3.21, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-oxalophenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10417997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).