(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide

C26H39N5O5S — CID 69450696

IUPAC(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
SMILESCCC(NC(=O)[C@@H](CC1CCCCC1)/N=C(\NS(C)(=O)=O)N1CCCC1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C26H39N5O5S/c1-3-19(23(32)25-28-20-13-7-8-14-22(20)36-25)27-24(33)21(17-18-11-5-4-6-12-18)29-26(30-37(2,34)35)31-15-9-10-16-31/h7-8,13-14,18-19,21,23,32H,3-6,9-12,15-17H2,1-2H3,(H,27,33)(H,29,30)/t19?,21-,23?/m1/s1
InChIKeyXXFJCWXINULWSY-YUVVGHDESA-N
MW533.70 g/mol
LogP3.10
Rot. Bonds9

About (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide

(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide (PubChem CID 69450696) has the molecular formula C26H39N5O5S and a molecular weight of 533.70 g/mol. Its IUPAC name is (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
PubChem CID69450696
Molecular FormulaC26H39N5O5S
Molecular Weight533.70 g/mol
Exact Mass533.27
IUPAC Name(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide
SMILESCCC(NC(=O)[C@@H](CC1CCCCC1)/N=C(\NS(C)(=O)=O)N1CCCC1)C(O)c1nc2ccccc2o1
InChIInChI=1S/C26H39N5O5S/c1-3-19(23(32)25-28-20-13-7-8-14-22(20)36-25)27-24(33)21(17-18-11-5-4-6-12-18)29-26(30-37(2,34)35)31-15-9-10-16-31/h7-8,13-14,18-19,21,23,32H,3-6,9-12,15-17H2,1-2H3,(H,27,33)(H,29,30)/t19?,21-,23?/m1/s1
InChIKeyXXFJCWXINULWSY-YUVVGHDESA-N
XLogP3.10
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
The IUPAC name of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide (CID 69450696) is (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide.
What is the SMILES notation for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
The canonical SMILES for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide is CCC(NC(=O)[C@@H](CC1CCCCC1)/N=C(\NS(C)(=O)=O)N1CCCC1)C(O)c1nc2ccccc2o1.
What is the InChIKey of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
The InChIKey is XXFJCWXINULWSY-YUVVGHDESA-N. The full InChI is InChI=1S/C26H39N5O5S/c1-3-19(23(32)25-28-20-13-7-8-14-22(20)36-25)27-24(33)21(17-18-11-5-4-6-12-18)29-26(30-37(2,34)35)31-15-9-10-16-31/h7-8,13-14,18-19,21,23,32H,3-6,9-12,15-17H2,1-2H3,(H,27,33)(H,29,30)/t19?,21-,23?/m1/s1.
What are the key properties of (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide?
(2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide has a molecular weight of 533.70 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]-3-cyclohexyl-2-[[methanesulfonamido(pyrrolidin-1-yl)methylidene]amino]propanamide is sourced from PubChem (CID 69450696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).