N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide

C30H61N13O4 — CID 176526303

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide (PubChem CID 176526303) has the molecular formula C30H61N13O4 and a molecular weight of 667.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide
• PubChem CID: 176526303
• Molecular Formula: C30H61N13O4
• Molecular Weight: 667.91 g/mol
• Exact Mass: 667.50
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C30H61N13O4/c1-2-3-4-5-6-7-8-9-10-17-24(44)41-22(15-12-19-39-29(34)35)26(46)43-23(16-13-20-40-30(36)37)27(47)42-21(25(31)45)14-11-18-38-28(32)33/h21-23H,2-20H2,1H3,(H2,31,45)(H,41,44)(H,42,47)(H,43,46)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t21-,22-,23-/m0/s1
• InChIKey: ALQGEVUCBWHIIA-VABKMULXSA-N
• XLogP: -0.78
• TPSA: 321.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.91
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	7

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 N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide (CID 176526303) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCCCCCCC)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide?

The InChIKey is ALQGEVUCBWHIIA-VABKMULXSA-N. The full InChI is InChI=1S/C30H61N13O4/c1-2-3-4-5-6-7-8-9-10-17-24(44)41-22(15-12-19-39-29(34)35)26(46)43-23(16-13-20-40-30(36)37)27(47)42-21(25(31)45)14-11-18-38-28(32)33/h21-23H,2-20H2,1H3,(H2,31,45)(H,41,44)(H,42,47)(H,43,46)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t21-,22-,23-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide has a molecular weight of 667.91 g/mol, XLogP of -0.78, 28 rotatable bonds, 11 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide is sourced from PubChem (CID 176526303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).