5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide

C34H49N9O7 — CID 91103150

About 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide

5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide (PubChem CID 91103150) has the molecular formula C34H49N9O7 and a molecular weight of 695.82 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide
• PubChem CID: 91103150
• Molecular Formula: C34H49N9O7
• Molecular Weight: 695.82 g/mol
• Exact Mass: 695.38
• IUPAC Name: 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide
• SMILES: NCCCC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(CCc1ccccc1)C(=O)C(=O)CCc1ccc(O)cc1
• InChI: InChI=1S/C34H49N9O7/c35-18-4-9-27(43-30(47)20-40-32(49)25(36)8-5-19-39-34(37)38)33(50)41-21-29(46)42-26(16-12-22-6-2-1-3-7-22)31(48)28(45)17-13-23-10-14-24(44)15-11-23/h1-3,6-7,10-11,14-15,25-27,44H,4-5,8-9,12-13,16-21,35-36H2,(H,40,49)(H,41,50)(H,42,46)(H,43,47)(H4,37,38,39)
• InChIKey: CLRSFNUWFQYSGS-UHFFFAOYSA-N
• XLogP: -1.58
• TPSA: 287.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.82
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide?

The IUPAC name of 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide (CID 91103150) is 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide.

What is the SMILES notation for 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide?

The canonical SMILES for 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide is NCCCC(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(CCc1ccccc1)C(=O)C(=O)CCc1ccc(O)cc1.

What is the InChIKey of 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide?

The InChIKey is CLRSFNUWFQYSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O7/c35-18-4-9-27(43-30(47)20-40-32(49)25(36)8-5-19-39-34(37)38)33(50)41-21-29(46)42-26(16-12-22-6-2-1-3-7-22)31(48)28(45)17-13-23-10-14-24(44)15-11-23/h1-3,6-7,10-11,14-15,25-27,44H,4-5,8-9,12-13,16-21,35-36H2,(H,40,49)(H,41,50)(H,42,46)(H,43,47)(H4,37,38,39).

What are the key properties of 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide?

5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide has a molecular weight of 695.82 g/mol, XLogP of -1.58, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-N-[2-[[7-(4-hydroxyphenyl)-4,5-dioxo-1-phenylheptan-3-yl]amino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 91103150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).