(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid

C33H36ClN5O5S — CID 169261676

IUPAC(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(C4CC4)c4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1
InChIInChI=1S/C33H36ClN5O5S/c1-4-24-17-39(45(42,43)29-12-23(34)15-35-33(29)44-24)16-22-11-21(10-20-6-5-7-25(20)22)27(14-30(40)41)26-13-28(19-8-9-19)32-31(18(26)2)36-37-38(32)3/h10-13,15,19,24,27H,4-9,14,16-17H2,1-3H3,(H,40,41)/t24-,27+/m1/s1
InChIKeyNCJKMLTZWDHMHA-SQHAQQRYSA-N
MW650.20 g/mol
LogP5.66
Rot. Bonds8

About (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid

(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 169261676) has the molecular formula C33H36ClN5O5S and a molecular weight of 650.20 g/mol. Its IUPAC name is (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid
PubChem CID169261676
Molecular FormulaC33H36ClN5O5S
Molecular Weight650.20 g/mol
Exact Mass649.21
IUPAC Name(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(C4CC4)c4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1
InChIInChI=1S/C33H36ClN5O5S/c1-4-24-17-39(45(42,43)29-12-23(34)15-35-33(29)44-24)16-22-11-21(10-20-6-5-7-25(20)22)27(14-30(40)41)26-13-28(19-8-9-19)32-31(18(26)2)36-37-38(32)3/h10-13,15,19,24,27H,4-9,14,16-17H2,1-3H3,(H,40,41)/t24-,27+/m1/s1
InChIKeyNCJKMLTZWDHMHA-SQHAQQRYSA-N
XLogP5.66
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.20
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 169261676) is (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid is CC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(C4CC4)c4c(nnn4C)c3C)cc3c2CCC3)S(=O)(=O)c2cc(Cl)cnc2O1.
What is the InChIKey of (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is NCJKMLTZWDHMHA-SQHAQQRYSA-N. The full InChI is InChI=1S/C33H36ClN5O5S/c1-4-24-17-39(45(42,43)29-12-23(34)15-35-33(29)44-24)16-22-11-21(10-20-6-5-7-25(20)22)27(14-30(40)41)26-13-28(19-8-9-19)32-31(18(26)2)36-37-38(32)3/h10-13,15,19,24,27H,4-9,14,16-17H2,1-3H3,(H,40,41)/t24-,27+/m1/s1.
What are the key properties of (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid?
(3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 650.20 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[[(4R)-8-chloro-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-3-(7-cyclopropyl-1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 169261676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).