(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide

C35H53N5O5 — CID 20658029

IUPAC(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide
SMILESCC(C)CCC(=O)N([C@@H](CCCC1CCCCC1)C(=O)NO[C@@H]1CCCCO1)N(CCc1ccccc1)C(=O)Cn1ccnc1
InChIInChI=1S/C35H53N5O5/c1-28(2)19-20-32(41)40(39(23-21-30-14-7-4-8-15-30)33(42)26-38-24-22-36-27-38)31(17-11-16-29-12-5-3-6-13-29)35(43)37-45-34-18-9-10-25-44-34/h4,7-8,14-15,22,24,27-29,31,34H,3,5-6,9-13,16-21,23,25-26H2,1-2H3,(H,37,43)/t31-,34+/m0/s1
InChIKeyKTJVLOCMCYZJIP-AFPLUKJUSA-N
MW623.84 g/mol
LogP5.83
Rot. Bonds16

About (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide

(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide (PubChem CID 20658029) has the molecular formula C35H53N5O5 and a molecular weight of 623.84 g/mol. Its IUPAC name is (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide.

Molecular Properties

Compound Name(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide
PubChem CID20658029
Molecular FormulaC35H53N5O5
Molecular Weight623.84 g/mol
Exact Mass623.40
IUPAC Name(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide
SMILESCC(C)CCC(=O)N([C@@H](CCCC1CCCCC1)C(=O)NO[C@@H]1CCCCO1)N(CCc1ccccc1)C(=O)Cn1ccnc1
InChIInChI=1S/C35H53N5O5/c1-28(2)19-20-32(41)40(39(23-21-30-14-7-4-8-15-30)33(42)26-38-24-22-36-27-38)31(17-11-16-29-12-5-3-6-13-29)35(43)37-45-34-18-9-10-25-44-34/h4,7-8,14-15,22,24,27-29,31,34H,3,5-6,9-13,16-21,23,25-26H2,1-2H3,(H,37,43)/t31-,34+/m0/s1
InChIKeyKTJVLOCMCYZJIP-AFPLUKJUSA-N
XLogP5.83
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide?
The IUPAC name of (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide (CID 20658029) is (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide.
What is the SMILES notation for (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide?
The canonical SMILES for (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide is CC(C)CCC(=O)N([C@@H](CCCC1CCCCC1)C(=O)NO[C@@H]1CCCCO1)N(CCc1ccccc1)C(=O)Cn1ccnc1.
What is the InChIKey of (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide?
The InChIKey is KTJVLOCMCYZJIP-AFPLUKJUSA-N. The full InChI is InChI=1S/C35H53N5O5/c1-28(2)19-20-32(41)40(39(23-21-30-14-7-4-8-15-30)33(42)26-38-24-22-36-27-38)31(17-11-16-29-12-5-3-6-13-29)35(43)37-45-34-18-9-10-25-44-34/h4,7-8,14-15,22,24,27-29,31,34H,3,5-6,9-13,16-21,23,25-26H2,1-2H3,(H,37,43)/t31-,34+/m0/s1.
What are the key properties of (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide?
(2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide has a molecular weight of 623.84 g/mol, XLogP of 5.83, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclohexyl-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxypentanamide is sourced from PubChem (CID 20658029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).