(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide

C26H33ClN4O3 — CID 11155973

IUPAC(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide
SMILESCOc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1
InChIInChI=1S/C26H33ClN4O3/c1-17(16-28-19-11-13-20(33-2)14-12-19)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)34-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
InChIKeyDFTLRXFDPWDIBX-SBUREZEXSA-N
MW485.03 g/mol
LogP5.86
Rot. Bonds10

About (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide (PubChem CID 11155973) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide
PubChem CID11155973
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide
SMILESCOc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1
InChIInChI=1S/C26H33ClN4O3/c1-17(16-28-19-11-13-20(33-2)14-12-19)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)34-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
InChIKeyDFTLRXFDPWDIBX-SBUREZEXSA-N
XLogP5.86
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide (CID 11155973) is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide is COc1ccc(NC[C@H](C)NC(=O)[C@H](CC2CCCCC2)Nc2nc3cccc(Cl)c3o2)cc1.
What is the InChIKey of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide?
The InChIKey is DFTLRXFDPWDIBX-SBUREZEXSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-17(16-28-19-11-13-20(33-2)14-12-19)29-25(32)23(15-18-7-4-3-5-8-18)31-26-30-22-10-6-9-21(27)24(22)34-26/h6,9-14,17-18,23,28H,3-5,7-8,15-16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide?
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide has a molecular weight of 485.03 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(4-methoxyanilino)propan-2-yl]propanamide is sourced from PubChem (CID 11155973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).