(2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C38H74N12O8 — CID 175890493

About (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 175890493) has the molecular formula C38H74N12O8 and a molecular weight of 827.09 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 175890493
• Molecular Formula: C38H74N12O8
• Molecular Weight: 827.09 g/mol
• Exact Mass: 826.58
• IUPAC Name: (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@H](CCCCN)C(=O)O
• InChI: InChI=1S/C38H74N12O8/c1-7-24(6)31(36(56)48-27(37(57)58)14-9-11-17-40)50-33(53)26(15-12-18-44-38(42)43)46-32(52)25(13-8-10-16-39)47-35(55)29(20-23(4)5)49-34(54)28(19-22(2)3)45-30(51)21-41/h22-29,31H,7-21,39-41H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)(H,49,54)(H,50,53)(H,57,58)(H4,42,43,44)/t24-,25+,26-,27+,28-,29-,31-/m0/s1
• InChIKey: ZJDVYTIRQJNQEU-JSGMAKNBSA-N
• XLogP: -1.61
• TPSA: 354.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.09
LogP ≤ 5	-1.61
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 (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 175890493) is (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@H](CCCCN)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is ZJDVYTIRQJNQEU-JSGMAKNBSA-N. The full InChI is InChI=1S/C38H74N12O8/c1-7-24(6)31(36(56)48-27(37(57)58)14-9-11-17-40)50-33(53)26(15-12-18-44-38(42)43)46-32(52)25(13-8-10-16-39)47-35(55)29(20-23(4)5)49-34(54)28(19-22(2)3)45-30(51)21-41/h22-29,31H,7-21,39-41H2,1-6H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)(H,49,54)(H,50,53)(H,57,58)(H4,42,43,44)/t24-,25+,26-,27+,28-,29-,31-/m0/s1.

What are the key properties of (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

(2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 827.09 g/mol, XLogP of -1.61, 31 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 175890493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).