(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

C37H46N8O10 — CID 67111922

About (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 67111922) has the molecular formula C37H46N8O10 and a molecular weight of 762.82 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 67111922
• Molecular Formula: C37H46N8O10
• Molecular Weight: 762.82 g/mol
• Exact Mass: 762.33
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)ccc1O
• InChI: InChI=1S/C37H46N8O10/c1-55-30-20-23(11-15-29(30)47)33(51)45-28(19-22-9-12-24(46)13-10-22)36(54)43-26(14-16-31(48)49)35(53)42-25(8-5-17-41-37(39)40)34(52)44-27(32(38)50)18-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,20,25-28,46-47H,5,8,14,16-19H2,1H3,(H2,38,50)(H,42,53)(H,43,54)(H,44,52)(H,45,51)(H,48,49)(H4,39,40,41)/t25-,26-,27-,28-/m0/s1
• InChIKey: UCAWJIGUNHGHKV-LJWNLINESA-N
• XLogP: -0.45
• TPSA: 310.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.82
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid (CID 67111922) is (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)ccc1O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UCAWJIGUNHGHKV-LJWNLINESA-N. The full InChI is InChI=1S/C37H46N8O10/c1-55-30-20-23(11-15-29(30)47)33(51)45-28(19-22-9-12-24(46)13-10-22)36(54)43-26(14-16-31(48)49)35(53)42-25(8-5-17-41-37(39)40)34(52)44-27(32(38)50)18-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,20,25-28,46-47H,5,8,14,16-19H2,1H3,(H2,38,50)(H,42,53)(H,43,54)(H,44,52)(H,45,51)(H,48,49)(H4,39,40,41)/t25-,26-,27-,28-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 762.82 g/mol, XLogP of -0.45, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[(4-hydroxy-3-methoxybenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67111922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).