(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid

C35H49N9O9 — CID 10283817

About (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10283817) has the molecular formula C35H49N9O9 and a molecular weight of 739.83 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10283817
• Molecular Formula: C35H49N9O9
• Molecular Weight: 739.83 g/mol
• Exact Mass: 739.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C35H49N9O9/c36-24(20-45)30(48)42-26(17-22-11-13-23(46)14-12-22)33(51)44-16-6-10-28(44)32(50)40-19-29(47)41-25(9-4-5-15-39-35(37)38)31(49)43-27(34(52)53)18-21-7-2-1-3-8-21/h1-3,7-8,11-14,24-28,45-46H,4-6,9-10,15-20,36H2,(H,40,50)(H,41,47)(H,42,48)(H,43,49)(H,52,53)(H4,37,38,39)/t24-,25-,26-,27-,28-/m0/s1
• InChIKey: VNLIKDTTWQQQTR-XLIKFSOKSA-N
• XLogP: -2.41
• TPSA: 304.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.83
LogP ≤ 5	-2.41
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 (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid (CID 10283817) is (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid is NC(N)=NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is VNLIKDTTWQQQTR-XLIKFSOKSA-N. The full InChI is InChI=1S/C35H49N9O9/c36-24(20-45)30(48)42-26(17-22-11-13-23(46)14-12-22)33(51)44-16-6-10-28(44)32(50)40-19-29(47)41-25(9-4-5-15-39-35(37)38)31(49)43-27(34(52)53)18-21-7-2-1-3-8-21/h1-3,7-8,11-14,24-28,45-46H,4-6,9-10,15-20,36H2,(H,40,50)(H,41,47)(H,42,48)(H,43,49)(H,52,53)(H4,37,38,39)/t24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 739.83 g/mol, XLogP of -2.41, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10283817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).