(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide

C31H49BN2O6S — CID 58301665

IUPAC(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide
SMILESCCCCc1ccc(C(=O)C[C@@H](CNS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C31H49BN2O6S/c1-8-9-10-21-11-13-22(14-12-21)25(35)16-23(19-33-41(7,37)38)29(36)34-28(15-20(2)3)32-39-27-18-24-17-26(30(24,4)5)31(27,6)40-32/h11-14,20,23-24,26-28,33H,8-10,15-19H2,1-7H3,(H,34,36)/t23-,24+,26+,27+,28-,31-/m0/s1
InChIKeyFUNYUIPAPZFZJT-QVPNYVGVSA-N
MW588.62 g/mol
LogP4.57
Rot. Bonds14

About (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide

(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide (PubChem CID 58301665) has the molecular formula C31H49BN2O6S and a molecular weight of 588.62 g/mol. Its IUPAC name is (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide
PubChem CID58301665
Molecular FormulaC31H49BN2O6S
Molecular Weight588.62 g/mol
Exact Mass588.34
IUPAC Name(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide
SMILESCCCCc1ccc(C(=O)C[C@@H](CNS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C31H49BN2O6S/c1-8-9-10-21-11-13-22(14-12-21)25(35)16-23(19-33-41(7,37)38)29(36)34-28(15-20(2)3)32-39-27-18-24-17-26(30(24,4)5)31(27,6)40-32/h11-14,20,23-24,26-28,33H,8-10,15-19H2,1-7H3,(H,34,36)/t23-,24+,26+,27+,28-,31-/m0/s1
InChIKeyFUNYUIPAPZFZJT-QVPNYVGVSA-N
XLogP4.57
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide
CID 123273193
N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide
CID 58301727
N-[(2S)-3-amino-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]-4-butylbenzamide;hydrochloride
CID 162339661
tert-butyl (3S)-3-(methanesulfonamidomethyl)-4-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-oxobutanoate
CID 58301794
N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]-4-methylbenzamide
CID 68534131
(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 70337234
(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-5-(4-butylphenyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxopentanamide
CID 123524280
(2S)-2-[(hexanoylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxotridecanamide
CID 123946682
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
tert-butyl N-[(2S)-3-(methanesulfonamido)-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 70338063
(2S,3R)-2-amino-3-hydroxy-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide
CID 59855902

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide?
The IUPAC name of (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide (CID 58301665) is (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide.
What is the SMILES notation for (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide?
The canonical SMILES for (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide is CCCCc1ccc(C(=O)C[C@@H](CNS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1.
What is the InChIKey of (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide?
The InChIKey is FUNYUIPAPZFZJT-QVPNYVGVSA-N. The full InChI is InChI=1S/C31H49BN2O6S/c1-8-9-10-21-11-13-22(14-12-21)25(35)16-23(19-33-41(7,37)38)29(36)34-28(15-20(2)3)32-39-27-18-24-17-26(30(24,4)5)31(27,6)40-32/h11-14,20,23-24,26-28,33H,8-10,15-19H2,1-7H3,(H,34,36)/t23-,24+,26+,27+,28-,31-/m0/s1.
What are the key properties of (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide?
(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide has a molecular weight of 588.62 g/mol, XLogP of 4.57, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxobutanamide is sourced from PubChem (CID 58301665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).