(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide

C37H43N7O3S — CID 135124425

IUPAC(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide
SMILESCC[C@H]1Cc2ncccc2S(=O)(=O)N(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1
InChIInChI=1S/C37H43N7O3S/c1-7-26-19-31-33(12-10-18-39-31)48(46,47)43(22-26)23-28-20-27(14-13-24(28)3)34(37(5,6)36(45)40-29-11-9-17-38-21-29)30-15-16-32-35(25(30)4)41-42-44(32)8-2/h9-18,20-21,26,34H,7-8,19,22-23H2,1-6H3,(H,40,45)/t26-,34-/m0/s1
InChIKeyJEWWZFSFWXDQRZ-JKFCTSDTSA-N
MW665.86 g/mol
LogP6.43
Rot. Bonds9

About (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide

(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide (PubChem CID 135124425) has the molecular formula C37H43N7O3S and a molecular weight of 665.86 g/mol. Its IUPAC name is (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide
PubChem CID135124425
Molecular FormulaC37H43N7O3S
Molecular Weight665.86 g/mol
Exact Mass665.31
IUPAC Name(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide
SMILESCC[C@H]1Cc2ncccc2S(=O)(=O)N(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1
InChIInChI=1S/C37H43N7O3S/c1-7-26-19-31-33(12-10-18-39-31)48(46,47)43(22-26)23-28-20-27(14-13-24(28)3)34(37(5,6)36(45)40-29-11-9-17-38-21-29)30-15-16-32-35(25(30)4)41-42-44(32)8-2/h9-18,20-21,26,34H,7-8,19,22-23H2,1-6H3,(H,40,45)/t26-,34-/m0/s1
InChIKeyJEWWZFSFWXDQRZ-JKFCTSDTSA-N
XLogP6.43
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The IUPAC name of (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide (CID 135124425) is (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide.
What is the SMILES notation for (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The canonical SMILES for (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide is CC[C@H]1Cc2ncccc2S(=O)(=O)N(Cc2cc([C@@H](c3ccc4c(nnn4CC)c3C)C(C)(C)C(=O)Nc3cccnc3)ccc2C)C1.
What is the InChIKey of (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide?
The InChIKey is JEWWZFSFWXDQRZ-JKFCTSDTSA-N. The full InChI is InChI=1S/C37H43N7O3S/c1-7-26-19-31-33(12-10-18-39-31)48(46,47)43(22-26)23-28-20-27(14-13-24(28)3)34(37(5,6)36(45)40-29-11-9-17-38-21-29)30-15-16-32-35(25(30)4)41-42-44(32)8-2/h9-18,20-21,26,34H,7-8,19,22-23H2,1-6H3,(H,40,45)/t26-,34-/m0/s1.
What are the key properties of (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide?
(3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide has a molecular weight of 665.86 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 135124425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).