(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C34H56N10O10 — CID 175697380

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175697380) has the molecular formula C34H56N10O10 and a molecular weight of 764.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 175697380
• Molecular Formula: C34H56N10O10
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.42
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C34H56N10O10/c1-3-19(2)27(36)32(52)43-24(17-26(46)47)30(50)40-21(12-7-8-14-35)28(48)42-23(16-20-10-5-4-6-11-20)29(49)44-25(18-45)31(51)41-22(33(53)54)13-9-15-39-34(37)38/h4-6,10-11,19,21-25,27,45H,3,7-9,12-18,35-36H2,1-2H3,(H,40,50)(H,41,51)(H,42,48)(H,43,52)(H,44,49)(H,46,47)(H,53,54)(H4,37,38,39)/t19-,21-,22-,23-,24-,25-,27-/m0/s1
• InChIKey: CKNSPZTUYXNDOD-FXCIBJTHSA-N
• XLogP: -3.24
• TPSA: 356.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	-3.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175697380) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is CKNSPZTUYXNDOD-FXCIBJTHSA-N. The full InChI is InChI=1S/C34H56N10O10/c1-3-19(2)27(36)32(52)43-24(17-26(46)47)30(50)40-21(12-7-8-14-35)28(48)42-23(16-20-10-5-4-6-11-20)29(49)44-25(18-45)31(51)41-22(33(53)54)13-9-15-39-34(37)38/h4-6,10-11,19,21-25,27,45H,3,7-9,12-18,35-36H2,1-2H3,(H,40,50)(H,41,51)(H,42,48)(H,43,52)(H,44,49)(H,46,47)(H,53,54)(H4,37,38,39)/t19-,21-,22-,23-,24-,25-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 764.88 g/mol, XLogP of -3.24, 26 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175697380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).