N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide

C28H43N9O4 — CID 70220460

About N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide

N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide (PubChem CID 70220460) has the molecular formula C28H43N9O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide
• PubChem CID: 70220460
• Molecular Formula: C28H43N9O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.34
• IUPAC Name: N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)NCC=C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)cc1
• InChI: InChI=1S/C28H43N9O4/c1-2-14-34-25(39)20(16-17-10-12-19(13-11-17)23(29)30)26(40)37-22(18-7-4-3-5-8-18)27(41)36-21(24(31)38)9-6-15-35-28(32)33/h2,10-13,18,20-22H,1,3-9,14-16H2,(H3,29,30)(H2,31,38)(H,34,39)(H,36,41)(H,37,40)(H4,32,33,35)/t20?,21-,22-/m0/s1
• InChIKey: NYADCDOQWQGCBI-QIFDKBNDSA-N
• XLogP: -0.48
• TPSA: 244.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide (CID 70220460) is N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide is [H]/N=C(\N)c1ccc(CC(C(=O)NCC=C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)cc1.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide?

The InChIKey is NYADCDOQWQGCBI-QIFDKBNDSA-N. The full InChI is InChI=1S/C28H43N9O4/c1-2-14-34-25(39)20(16-17-10-12-19(13-11-17)23(29)30)26(40)37-22(18-7-4-3-5-8-18)27(41)36-21(24(31)38)9-6-15-35-28(32)33/h2,10-13,18,20-22H,1,3-9,14-16H2,(H3,29,30)(H2,31,38)(H,34,39)(H,36,41)(H,37,40)(H4,32,33,35)/t20?,21-,22-/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide?

N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide has a molecular weight of 569.71 g/mol, XLogP of -0.48, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide is sourced from PubChem (CID 70220460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).