N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide

C36H51N7O5 — CID 145186020

About N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide

N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide (PubChem CID 145186020) has the molecular formula C36H51N7O5 and a molecular weight of 661.85 g/mol. Its IUPAC name is N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide
• PubChem CID: 145186020
• Molecular Formula: C36H51N7O5
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.40
• IUPAC Name: N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide
• SMILES: NCCCCC(NC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccc(O)cc2)CCCCC1)C(=O)N1C2CNC[C@H]1C2
• InChI: InChI=1S/C36H51N7O5/c37-18-8-5-11-30(34(47)43-26-21-27(43)23-39-22-26)41-35(48)36(16-6-2-7-17-36)42-33(46)31(20-24-9-3-1-4-10-24)40-32(45)29(38)19-25-12-14-28(44)15-13-25/h1,3-4,9-10,12-15,26-27,29-31,39,44H,2,5-8,11,16-23,37-38H2,(H,40,45)(H,41,48)(H,42,46)/t26-,27?,29?,30?,31?/m1/s1
• InChIKey: SZZVYQVCMMCNQS-VVMXMNIRSA-N
• XLogP: 1.00
• TPSA: 191.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide?

The IUPAC name of N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide (CID 145186020) is N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide is NCCCCC(NC(=O)C1(NC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccc(O)cc2)CCCCC1)C(=O)N1C2CNC[C@H]1C2.

What is the InChIKey of N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide?

The InChIKey is SZZVYQVCMMCNQS-VVMXMNIRSA-N. The full InChI is InChI=1S/C36H51N7O5/c37-18-8-5-11-30(34(47)43-26-21-27(43)23-39-22-26)41-35(48)36(16-6-2-7-17-36)42-33(46)31(20-24-9-3-1-4-10-24)40-32(45)29(38)19-25-12-14-28(44)15-13-25/h1,3-4,9-10,12-15,26-27,29-31,39,44H,2,5-8,11,16-23,37-38H2,(H,40,45)(H,41,48)(H,42,46)/t26-,27?,29?,30?,31?/m1/s1.

What are the key properties of N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide?

N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 661.85 g/mol, XLogP of 1.00, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[(5R)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-oxohexan-2-yl]-1-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 145186020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).