(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide

C36H49N7O5 — CID 90767915

IUPAC(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC(C)(C)NC(=O)NN(CC1CCCCC1)C[C@H](CCc1ccccc1)NC(=O)[C@](O)(CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C36H49N7O5/c1-35(2,3)41-34(47)42-43(23-26-14-8-5-9-15-26)24-28(20-18-25-12-6-4-7-13-25)38-33(46)36(48,22-31(37)44)40-32(45)30-21-19-27-16-10-11-17-29(27)39-30/h4,6-7,10-13,16-17,19,21,26,28,48H,5,8-9,14-15,18,20,22-24H2,1-3H3,(H2,37,44)(H,38,46)(H,40,45)(H2,41,42,47)/t28-,36+/m0/s1
InChIKeyXDWUVEWRGKGYIJ-CZZIKKGSSA-N
MW659.83 g/mol
LogP3.54
Rot. Bonds14

About (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide

(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 90767915) has the molecular formula C36H49N7O5 and a molecular weight of 659.83 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID90767915
Molecular FormulaC36H49N7O5
Molecular Weight659.83 g/mol
Exact Mass659.38
IUPAC Name(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC(C)(C)NC(=O)NN(CC1CCCCC1)C[C@H](CCc1ccccc1)NC(=O)[C@](O)(CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C36H49N7O5/c1-35(2,3)41-34(47)42-43(23-26-14-8-5-9-15-26)24-28(20-18-25-12-6-4-7-13-25)38-33(46)36(48,22-31(37)44)40-32(45)30-21-19-27-16-10-11-17-29(27)39-30/h4,6-7,10-13,16-17,19,21,26,28,48H,5,8-9,14-15,18,20,22-24H2,1-3H3,(H2,37,44)(H,38,46)(H,40,45)(H2,41,42,47)/t28-,36+/m0/s1
InChIKeyXDWUVEWRGKGYIJ-CZZIKKGSSA-N
XLogP3.54
TPSA178.78 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide (CID 90767915) is (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide is CC(C)(C)NC(=O)NN(CC1CCCCC1)C[C@H](CCc1ccccc1)NC(=O)[C@](O)(CC(N)=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is XDWUVEWRGKGYIJ-CZZIKKGSSA-N. The full InChI is InChI=1S/C36H49N7O5/c1-35(2,3)41-34(47)42-43(23-26-14-8-5-9-15-26)24-28(20-18-25-12-6-4-7-13-25)38-33(46)36(48,22-31(37)44)40-32(45)30-21-19-27-16-10-11-17-29(27)39-30/h4,6-7,10-13,16-17,19,21,26,28,48H,5,8-9,14-15,18,20,22-24H2,1-3H3,(H2,37,44)(H,38,46)(H,40,45)(H2,41,42,47)/t28-,36+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide?
(2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 659.83 g/mol, XLogP of 3.54, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(tert-butylcarbamoylamino)-(cyclohexylmethyl)amino]-4-phenylbutan-2-yl]-2-hydroxy-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 90767915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).