(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C35H58N14O14 — CID 71737137

About (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 71737137) has the molecular formula C35H58N14O14 and a molecular weight of 898.93 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 71737137
• Molecular Formula: C35H58N14O14
• Molecular Weight: 898.93 g/mol
• Exact Mass: 898.43
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C35H58N14O14/c1-4-16(2)27(32(60)46-20(34(62)63)6-5-7-40-35(37)38)48-33(61)28(17(3)51)49-31(59)22(9-26(55)56)47-30(58)21(8-18-10-39-15-44-18)45-25(54)13-42-23(52)11-41-24(53)12-43-29(57)19(36)14-50/h10,15-17,19-22,27-28,50-51H,4-9,11-14,36H2,1-3H3,(H,39,44)(H,41,53)(H,42,52)(H,43,57)(H,45,54)(H,46,60)(H,47,58)(H,48,61)(H,49,59)(H,55,56)(H,62,63)(H4,37,38,40)/t16-,17+,19-,20-,21-,22-,27-,28-/m0/s1
• InChIKey: HGKRFAJEQNMLGG-LVHCNGCKSA-N
• XLogP: -7.92
• TPSA: 466.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.93
LogP ≤ 5	-7.92
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 71737137) is (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is HGKRFAJEQNMLGG-LVHCNGCKSA-N. The full InChI is InChI=1S/C35H58N14O14/c1-4-16(2)27(32(60)46-20(34(62)63)6-5-7-40-35(37)38)48-33(61)28(17(3)51)49-31(59)22(9-26(55)56)47-30(58)21(8-18-10-39-15-44-18)45-25(54)13-42-23(52)11-41-24(53)12-43-29(57)19(36)14-50/h10,15-17,19-22,27-28,50-51H,4-9,11-14,36H2,1-3H3,(H,39,44)(H,41,53)(H,42,52)(H,43,57)(H,45,54)(H,46,60)(H,47,58)(H,48,61)(H,49,59)(H,55,56)(H,62,63)(H4,37,38,40)/t16-,17+,19-,20-,21-,22-,27-,28-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 898.93 g/mol, XLogP of -7.92, 29 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 71737137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).