(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid

C28H35N7O4S — CID 135124343

IUPAC(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3cc(CN4C[C@@H](C)Cc5ncccc5S4(=O)=O)n(C)n3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C28H35N7O4S/c1-7-35-23-11-10-20(18(3)26(23)30-32-35)25(28(4,5)27(36)37)22-14-19(33(6)31-22)16-34-15-17(2)13-21-24(40(34,38)39)9-8-12-29-21/h8-12,14,17,25H,7,13,15-16H2,1-6H3,(H,36,37)/t17-,25+/m0/s1
InChIKeyGZXMQOOWDQSREA-SSOJOUAXSA-N
MW565.70 g/mol
LogP3.51
Rot. Bonds7

About (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid (PubChem CID 135124343) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid
PubChem CID135124343
Molecular FormulaC28H35N7O4S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3cc(CN4C[C@@H](C)Cc5ncccc5S4(=O)=O)n(C)n3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C28H35N7O4S/c1-7-35-23-11-10-20(18(3)26(23)30-32-35)25(28(4,5)27(36)37)22-14-19(33(6)31-22)16-34-15-17(2)13-21-24(40(34,38)39)9-8-12-29-21/h8-12,14,17,25H,7,13,15-16H2,1-6H3,(H,36,37)/t17-,25+/m0/s1
InChIKeyGZXMQOOWDQSREA-SSOJOUAXSA-N
XLogP3.51
TPSA136.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid?
The IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid (CID 135124343) is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid?
The canonical SMILES for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid is CCn1nnc2c(C)c([C@H](c3cc(CN4C[C@@H](C)Cc5ncccc5S4(=O)=O)n(C)n3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid?
The InChIKey is GZXMQOOWDQSREA-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-7-35-23-11-10-20(18(3)26(23)30-32-35)25(28(4,5)27(36)37)22-14-19(33(6)31-22)16-34-15-17(2)13-21-24(40(34,38)39)9-8-12-29-21/h8-12,14,17,25H,7,13,15-16H2,1-6H3,(H,36,37)/t17-,25+/m0/s1.
What are the key properties of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid?
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid has a molecular weight of 565.70 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 135124343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).