(2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide

C34H45N7O6 — CID 162478291

About (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide

(2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide (PubChem CID 162478291) has the molecular formula C34H45N7O6 and a molecular weight of 647.78 g/mol. Its IUPAC name is (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide
• PubChem CID: 162478291
• Molecular Formula: C34H45N7O6
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.34
• IUPAC Name: (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1[C@@H](C(=O)NC2(C(O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C34H45N7O6/c1-47-28-26(39-40-36)20-41(27(28)32(45)38-34(29(42)30(35)43)16-8-3-9-17-34)33(46)25(18-21-10-4-2-5-11-21)37-31(44)24-15-14-22-12-6-7-13-23(22)19-24/h6-7,12-15,19,21,25-29,42H,2-5,8-11,16-18,20H2,1H3,(H2,35,43)(H,37,44)(H,38,45)/t25-,26-,27+,28+,29?/m1/s1
• InChIKey: RVTPGWFWNJEABD-MJOWNYDZSA-N
• XLogP: 3.48
• TPSA: 199.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide (CID 162478291) is (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide is CO[C@@H]1[C@@H](C(=O)NC2(C(O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C[C@H]1N=[N+]=[N-].

What is the InChIKey of (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide?

The InChIKey is RVTPGWFWNJEABD-MJOWNYDZSA-N. The full InChI is InChI=1S/C34H45N7O6/c1-47-28-26(39-40-36)20-41(27(28)32(45)38-34(29(42)30(35)43)16-8-3-9-17-34)33(46)25(18-21-10-4-2-5-11-21)37-31(44)24-15-14-22-12-6-7-13-23(22)19-24/h6-7,12-15,19,21,25-29,42H,2-5,8-11,16-18,20H2,1H3,(H2,35,43)(H,37,44)(H,38,45)/t25-,26-,27+,28+,29?/m1/s1.

What are the key properties of (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide?

(2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 647.78 g/mol, XLogP of 3.48, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-N-[1-(2-amino-1-hydroxy-2-oxoethyl)cyclohexyl]-4-azido-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162478291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).