(2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid

C34H64N12O8 — CID 175724047

About (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid

(2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 175724047) has the molecular formula C34H64N12O8 and a molecular weight of 768.96 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid
• PubChem CID: 175724047
• Molecular Formula: C34H64N12O8
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.50
• IUPAC Name: (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)O)C(C)C
• InChI: InChI=1S/C34H64N12O8/c1-19(2)17-24(44-30(50)25-12-8-16-46(25)32(52)21(37)9-5-13-35)28(48)41-18-26(47)45-27(20(3)4)31(51)42-22(11-7-15-40-34(38)39)29(49)43-23(33(53)54)10-6-14-36/h19-25,27H,5-18,35-37H2,1-4H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,47)(H,53,54)(H4,38,39,40)/t21-,22-,23-,24-,25-,27-/m0/s1
• InChIKey: RNFFBNRFFXDWGQ-UTHITJIJSA-N
• XLogP: -3.32
• TPSA: 345.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	11
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)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid (CID 175724047) is (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)O)C(C)C.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid?

The InChIKey is RNFFBNRFFXDWGQ-UTHITJIJSA-N. The full InChI is InChI=1S/C34H64N12O8/c1-19(2)17-24(44-30(50)25-12-8-16-46(25)32(52)21(37)9-5-13-35)28(48)41-18-26(47)45-27(20(3)4)31(51)42-22(11-7-15-40-34(38)39)29(49)43-23(33(53)54)10-6-14-36/h19-25,27H,5-18,35-37H2,1-4H3,(H,41,48)(H,42,51)(H,43,49)(H,44,50)(H,45,47)(H,53,54)(H4,38,39,40)/t21-,22-,23-,24-,25-,27-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid?

(2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 768.96 g/mol, XLogP of -3.32, 25 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 175724047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).