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

C34H47N9O10 — CID 175727865

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

(4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175727865) has the molecular formula C34H47N9O10 and a molecular weight of 741.80 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175727865
• Molecular Formula: C34H47N9O10
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.34
• IUPAC Name: (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H47N9O10/c1-19(40-32(52)25(13-14-27(45)46)41-30(50)23(35)16-21-9-11-22(44)12-10-21)29(49)43-26(17-20-6-3-2-4-7-20)33(53)42-24(8-5-15-38-34(36)37)31(51)39-18-28(47)48/h2-4,6-7,9-12,19,23-26,44H,5,8,13-18,35H2,1H3,(H,39,51)(H,40,52)(H,41,50)(H,42,53)(H,43,49)(H,45,46)(H,47,48)(H4,36,37,38)/t19-,23-,24-,25-,26-/m0/s1
• InChIKey: YORRTXHJGMTSAR-YPOOPGCJSA-N
• XLogP: -2.42
• TPSA: 330.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	11
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)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175727865) is (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O.

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

The InChIKey is YORRTXHJGMTSAR-YPOOPGCJSA-N. The full InChI is InChI=1S/C34H47N9O10/c1-19(40-32(52)25(13-14-27(45)46)41-30(50)23(35)16-21-9-11-22(44)12-10-21)29(49)43-26(17-20-6-3-2-4-7-20)33(53)42-24(8-5-15-38-34(36)37)31(51)39-18-28(47)48/h2-4,6-7,9-12,19,23-26,44H,5,8,13-18,35H2,1H3,(H,39,51)(H,40,52)(H,41,50)(H,42,53)(H,43,49)(H,45,46)(H,47,48)(H4,36,37,38)/t19-,23-,24-,25-,26-/m0/s1.

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

(4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 741.80 g/mol, XLogP of -2.42, 22 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175727865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).