(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene

C33H47N9O7S2 — CID 137342652

IUPAC(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene
SMILESCc1nc2n(n1)CC(=O)NCCCN(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C33H47N9O7S2/c1-23(2)31-32-35-24(3)38-42(32)22-30(44)34-18-10-20-41(50(46,47)27-16-14-26(15-17-27)39-51(48,49)40(4)5)19-9-13-29(43)36-28(33(45)37-31)21-25-11-7-6-8-12-25/h6-8,11-12,14-17,23,28,31,39H,9-10,13,18-22H2,1-5H3,(H,34,44)(H,36,43)(H,37,45)/t28-,31+/m1/s1
InChIKeyUQJQGLCVGFQWOJ-MVSFAKPFSA-N
MW745.93 g/mol
LogP1.34
Rot. Bonds8

About (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene

(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene (PubChem CID 137342652) has the molecular formula C33H47N9O7S2 and a molecular weight of 745.93 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene.

Molecular Properties

Compound Name(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene
PubChem CID137342652
Molecular FormulaC33H47N9O7S2
Molecular Weight745.93 g/mol
Exact Mass745.30
IUPAC Name(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene
SMILESCc1nc2n(n1)CC(=O)NCCCN(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C33H47N9O7S2/c1-23(2)31-32-35-24(3)38-42(32)22-30(44)34-18-10-20-41(50(46,47)27-16-14-26(15-17-27)39-51(48,49)40(4)5)19-9-13-29(43)36-28(33(45)37-31)21-25-11-7-6-8-12-25/h6-8,11-12,14-17,23,28,31,39H,9-10,13,18-22H2,1-5H3,(H,34,44)(H,36,43)(H,37,45)/t28-,31+/m1/s1
InChIKeyUQJQGLCVGFQWOJ-MVSFAKPFSA-N
XLogP1.34
TPSA204.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.93
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(14R,17S)-14-benzyl-8-(5-ethylthiophen-2-yl)sulfonyl-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 138382267
(14R,17S)-14-benzyl-20-methyl-8-(1-methylpyrrole-2-carbonyl)-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137342157
3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile
CID 137335798
(13S,16R,19S)-16-benzyl-13,22-dimethyl-7-[(2S)-5-oxopyrrolidine-2-carbonyl]-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137341299
(14R,17S)-14-benzyl-8-(2,3-difluorobenzoyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137345530
(14R,17S)-14-benzyl-8-[(3,4-dimethoxyphenyl)methyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137340170
(14R,17S)-14-benzyl-8-(4-chloro-1-methylpyrazole-3-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137344026
(14R,17S)-14-benzyl-8-[2-(4-ethoxyphenyl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137341869
(13S,16R,19S)-16-benzyl-7-(cyclopropanecarbonyl)-13,22-dimethyl-19-propan-2-yl-1,4,7,12,15,18,21,23-octazabicyclo[18.3.0]tricosa-20,22-diene-3,11,14,17-tetrone
CID 137339950
(14R,17S)-14-benzyl-8-[1-(methoxymethyl)cyclobutanecarbonyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137338754
(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137334721
(14R,17S)-14-benzyl-8-[2-(2-methoxyphenoxy)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137339646

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene?
The IUPAC name of (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene (CID 137342652) is (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene.
What is the SMILES notation for (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene?
The canonical SMILES for (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene is Cc1nc2n(n1)CC(=O)NCCCN(S(=O)(=O)c1ccc(NS(=O)(=O)N(C)C)cc1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene?
The InChIKey is UQJQGLCVGFQWOJ-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H47N9O7S2/c1-23(2)31-32-35-24(3)38-42(32)22-30(44)34-18-10-20-41(50(46,47)27-16-14-26(15-17-27)39-51(48,49)40(4)5)19-9-13-29(43)36-28(33(45)37-31)21-25-11-7-6-8-12-25/h6-8,11-12,14-17,23,28,31,39H,9-10,13,18-22H2,1-5H3,(H,34,44)(H,36,43)(H,37,45)/t28-,31+/m1/s1.
What are the key properties of (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene?
(14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene has a molecular weight of 745.93 g/mol, XLogP of 1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,17S)-14-benzyl-8-[4-(dimethylsulfamoylamino)phenyl]sulfonyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene is sourced from PubChem (CID 137342652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).