(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

C30H48N8O9 — CID 129450012

About (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 129450012) has the molecular formula C30H48N8O9 and a molecular weight of 664.76 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 129450012
• Molecular Formula: C30H48N8O9
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.35
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)O
• InChI: InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t16-,19+,20+,21-,23+,24-/m0/s1
• InChIKey: UVPBVMCAVNABKX-UEFVNYJNSA-N
• XLogP: -1.48
• TPSA: 301.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (CID 129450012) is (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(=O)O)C(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is UVPBVMCAVNABKX-UEFVNYJNSA-N. The full InChI is InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/t16-,19+,20+,21-,23+,24-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 664.76 g/mol, XLogP of -1.48, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 129450012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).