N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

C27H38N8O5 — CID 127039494

About N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (PubChem CID 127039494) has the molecular formula C27H38N8O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
• PubChem CID: 127039494
• Molecular Formula: C27H38N8O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.30
• IUPAC Name: N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1
• InChI: InChI=1S/C27H38N8O5/c28-15-5-4-9-20(26(40)35-22(23(29)37)17-11-13-19(36)14-12-17)34-25(39)21(10-6-16-32-27(30)31)33-24(38)18-7-2-1-3-8-18/h1-3,7-8,11-14,20-22,36H,4-6,9-10,15-16,28H2,(H2,29,37)(H,33,38)(H,34,39)(H,35,40)(H4,30,31,32)/t20-,21-,22-/m0/s1
• InChIKey: NWAUGSSYRXDZMQ-FKBYEOEOSA-N
• XLogP: -0.50
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	8
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)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (CID 127039494) is N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(=O)N[C@H](C(N)=O)c1ccc(O)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

The InChIKey is NWAUGSSYRXDZMQ-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H38N8O5/c28-15-5-4-9-20(26(40)35-22(23(29)37)17-11-13-19(36)14-12-17)34-25(39)21(10-6-16-32-27(30)31)33-24(38)18-7-2-1-3-8-18/h1-3,7-8,11-14,20-22,36H,4-6,9-10,15-16,28H2,(H2,29,37)(H,33,38)(H,34,39)(H,35,40)(H4,30,31,32)/t20-,21-,22-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?

N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide has a molecular weight of 554.65 g/mol, XLogP of -0.50, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(1S)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 127039494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).