5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide

C35H40N6O7S — CID 157015046

IUPAC5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C35H40N6O7S/c1-23-18-27(21-31(24(23)2)49(36,45)46)35(44)41-14-7-17-48-30-20-26(10-11-29(30)47-3)33-37-12-15-40(33)16-13-38-34(43)28(39-32(42)22-41)19-25-8-5-4-6-9-25/h4-6,8-12,15,18,20-21,28H,7,13-14,16-17,19,22H2,1-3H3,(H,38,43)(H,39,42)(H2,36,45,46)/t28-/m0/s1
InChIKeyNCESWQSGAULBQX-NDEPHWFRSA-N
MW688.81 g/mol
LogP2.59
Rot. Bonds5

About 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide

5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide (PubChem CID 157015046) has the molecular formula C35H40N6O7S and a molecular weight of 688.81 g/mol. Its IUPAC name is 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
PubChem CID157015046
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
IUPAC Name5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C35H40N6O7S/c1-23-18-27(21-31(24(23)2)49(36,45)46)35(44)41-14-7-17-48-30-20-26(10-11-29(30)47-3)33-37-12-15-40(33)16-13-38-34(43)28(39-32(42)22-41)19-25-8-5-4-6-9-25/h4-6,8-12,15,18,20-21,28H,7,13-14,16-17,19,22H2,1-3H3,(H,38,43)(H,39,42)(H2,36,45,46)/t28-/m0/s1
InChIKeyNCESWQSGAULBQX-NDEPHWFRSA-N
XLogP2.59
TPSA174.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.81
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide with MolForge

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Related Compounds

(11S)-11-benzyl-21-methoxy-15-(2-phenylmethoxyacetyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157020196
(11S)-11-benzyl-21-methoxy-15-(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011410
(11S)-11-benzyl-15-(2-fluorophenyl)sulfonyl-21-methoxy-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585660
(11S)-11-benzyl-N-[(3-fluorophenyl)methyl]-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 164690258
(11S)-11-benzyl-21-methoxy-15-[(8-methoxy-2H-chromen-3-yl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585692
(12R)-22-methoxy-12-propan-2-yl-16-(pyridine-2-carbonyl)-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157017326
(12R)-16-(2-benzyl-1,3-thiazole-4-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157011377
methyl 6-[(12R)-22-methoxy-11,14-dioxo-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-16-carbonyl]pyridine-3-carboxylate
CID 157017564
(11R)-20-methoxy-15-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135116079
(11R)-11-(2-methylpropyl)-15-(2,4,5-trimethoxybenzoyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011328
(11R)-15-(4-butylbenzoyl)-20-methoxy-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135119832
(12R)-16-(imidazo[1,2-b]pyridazine-3-carbonyl)-22-methoxy-12-propan-2-yl-20-oxa-3,6,10,13,16-pentazatricyclo[19.3.1.02,6]pentacosa-1(25),2,4,21,23-pentaene-11,14-dione
CID 157016134

Frequently Asked Questions

What is the IUPAC name of 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide (CID 157015046) is 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide is COc1ccc2cc1OCCCN(C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2.
What is the InChIKey of 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide?
The InChIKey is NCESWQSGAULBQX-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H40N6O7S/c1-23-18-27(21-31(24(23)2)49(36,45)46)35(44)41-14-7-17-48-30-20-26(10-11-29(30)47-3)33-37-12-15-40(33)16-13-38-34(43)28(39-32(42)22-41)19-25-8-5-4-6-9-25/h4-6,8-12,15,18,20-21,28H,7,13-14,16-17,19,22H2,1-3H3,(H,38,43)(H,39,42)(H2,36,45,46)/t28-/m0/s1.
What are the key properties of 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide?
5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide has a molecular weight of 688.81 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11S)-11-benzyl-21-methoxy-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carbonyl]-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 157015046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).