(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate

C34H44N7O17P-4 — CID 175683427

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 175683427) has the molecular formula C34H44N7O17P-4 and a molecular weight of 853.73 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 175683427
• Molecular Formula: C34H44N7O17P-4
• Molecular Weight: 853.73 g/mol
• Exact Mass: 853.26
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate
• 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)P(=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C34H48N7O17P/c1-15(2)11-21(28(35)49)39-32(53)22(12-18-5-7-19(8-6-18)34(55)59(56,57)58)41-30(51)20(9-10-25(43)44)38-33(54)24(14-27(47)48)40-29(50)16(3)36-31(52)23(13-26(45)46)37-17(4)42/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,35,49)(H,36,52)(H,37,42)(H,38,54)(H,39,53)(H,40,50)(H,41,51)(H,43,44)(H,45,46)(H,47,48)(H2,56,57,58)/p-4/t16-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: IRXNGELQWGIUQI-HHGQUTBBSA-J
• XLogP: -7.79
• TPSA: 415.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.73
LogP ≤ 5	-7.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 175683427) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate 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)P(=O)([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-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

The InChIKey is IRXNGELQWGIUQI-HHGQUTBBSA-J. The full InChI is InChI=1S/C34H48N7O17P/c1-15(2)11-21(28(35)49)39-32(53)22(12-18-5-7-19(8-6-18)34(55)59(56,57)58)41-30(51)20(9-10-25(43)44)38-33(54)24(14-27(47)48)40-29(50)16(3)36-31(52)23(13-26(45)46)37-17(4)42/h5-8,15-16,20-24H,9-14H2,1-4H3,(H2,35,49)(H,36,52)(H,37,42)(H,38,54)(H,39,53)(H,40,50)(H,41,51)(H,43,44)(H,45,46)(H,47,48)(H2,56,57,58)/p-4/t16-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 853.73 g/mol, XLogP of -7.79, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxylatopropanoyl]amino]propanoyl]amino]-3-carboxylatopropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[4-[hydroxy(oxido)phosphoryl]carbonylphenyl]-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 175683427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).