[7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid

C34H46N8O7 — CID 175876382

About [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid

[7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid (PubChem CID 175876382) has the molecular formula C34H46N8O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid
• PubChem CID: 175876382
• Molecular Formula: C34H46N8O7
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.35
• IUPAC Name: [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid
• SMILES: CN(CCCCC(NC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)C(O)C(N)=O)C(=O)O
• InChI: InChI=1S/C34H46N8O7/c1-41(34(48)49)16-8-7-13-26(29(43)30(35)44)37-32(46)28-19-25(39-40-36)20-42(28)33(47)27(17-21-9-3-2-4-10-21)38-31(45)24-15-14-22-11-5-6-12-23(22)18-24/h5-6,11-12,14-15,18,21,25-29,43H,2-4,7-10,13,16-17,19-20H2,1H3,(H2,35,44)(H,37,46)(H,38,45)(H,48,49)/t25-,26?,27-,28+,29?/m1/s1
• InChIKey: HKWMAMOPSWUKHZ-QFYLFSBYSA-N
• XLogP: 3.30
• TPSA: 231.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid?

The IUPAC name of [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid (CID 175876382) is [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid.

What is the SMILES notation for [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid?

The canonical SMILES for [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid is CN(CCCCC(NC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)C(O)C(N)=O)C(=O)O.

What is the InChIKey of [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid?

The InChIKey is HKWMAMOPSWUKHZ-QFYLFSBYSA-N. The full InChI is InChI=1S/C34H46N8O7/c1-41(34(48)49)16-8-7-13-26(29(43)30(35)44)37-32(46)28-19-25(39-40-36)20-42(28)33(47)27(17-21-9-3-2-4-10-21)38-31(45)24-15-14-22-11-5-6-12-23(22)18-24/h5-6,11-12,14-15,18,21,25-29,43H,2-4,7-10,13,16-17,19-20H2,1H3,(H2,35,44)(H,37,46)(H,38,45)(H,48,49)/t25-,26?,27-,28+,29?/m1/s1.

What are the key properties of [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid?

[7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid has a molecular weight of 678.79 g/mol, XLogP of 3.30, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-amino-5-[[(2S,4R)-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-7-oxoheptyl]-methylcarbamic acid is sourced from PubChem (CID 175876382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).