(2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C30H53N13O4 — CID 46191569

About (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 46191569) has the molecular formula C30H53N13O4 and a molecular weight of 659.84 g/mol. Its IUPAC name is (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 46191569
• Molecular Formula: C30H53N13O4
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.43
• IUPAC Name: (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCN)C(C)C)cc1
• InChI: InChI=1S/C30H53N13O4/c1-18(2)24(43-27(46)22(8-6-16-39-30(36)37)41-23(44)9-3-4-14-31)28(47)42-21(7-5-15-38-29(34)35)26(45)40-17-19-10-12-20(13-11-19)25(32)33/h10-13,18,21-22,24H,3-9,14-17,31H2,1-2H3,(H3,32,33)(H,40,45)(H,41,44)(H,42,47)(H,43,46)(H4,34,35,38)(H4,36,37,39)/t21-,22-,24-/m0/s1
• InChIKey: RHXXCWFDNSBFOV-FIXSFTCYSA-N
• XLogP: -2.07
• TPSA: 321.09 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

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-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 46191569) is (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCN)C(C)C)cc1.

What is the InChIKey of (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is RHXXCWFDNSBFOV-FIXSFTCYSA-N. The full InChI is InChI=1S/C30H53N13O4/c1-18(2)24(43-27(46)22(8-6-16-39-30(36)37)41-23(44)9-3-4-14-31)28(47)42-21(7-5-15-38-29(34)35)26(45)40-17-19-10-12-20(13-11-19)25(32)33/h10-13,18,21-22,24H,3-9,14-17,31H2,1-2H3,(H3,32,33)(H,40,45)(H,41,44)(H,42,47)(H,43,46)(H4,34,35,38)(H4,36,37,39)/t21-,22-,24-/m0/s1.

What are the key properties of (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 659.84 g/mol, XLogP of -2.07, 22 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5-aminopentanoylamino)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 46191569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).