(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

C41H53N5O6S — CID 167095769

IUPAC(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2cc(CCCCCCNC(=O)CC3CCCC3)ccc2S1(=O)=O
InChIInChI=1S/C41H53N5O6S/c1-27-14-16-32(35(24-40(48)49)34-17-18-36-41(29(34)3)43-44-45(36)4)23-33(27)26-46-25-28(2)52-37-21-31(15-19-38(37)53(46,50)51)11-7-5-6-10-20-42-39(47)22-30-12-8-9-13-30/h14-19,21,23,28,30,35H,5-13,20,22,24-26H2,1-4H3,(H,42,47)(H,48,49)/t28-,35+/m1/s1
InChIKeyWVUYKFVBPKZUIN-CVYDZTKKSA-N
MW743.97 g/mol
LogP6.96
Rot. Bonds15

About (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid

(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (PubChem CID 167095769) has the molecular formula C41H53N5O6S and a molecular weight of 743.97 g/mol. Its IUPAC name is (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
PubChem CID167095769
Molecular FormulaC41H53N5O6S
Molecular Weight743.97 g/mol
Exact Mass743.37
IUPAC Name(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2cc(CCCCCCNC(=O)CC3CCCC3)ccc2S1(=O)=O
InChIInChI=1S/C41H53N5O6S/c1-27-14-16-32(35(24-40(48)49)34-17-18-36-41(29(34)3)43-44-45(36)4)23-33(27)26-46-25-28(2)52-37-21-31(15-19-38(37)53(46,50)51)11-7-5-6-10-20-42-39(47)22-30-12-8-9-13-30/h14-19,21,23,28,30,35H,5-13,20,22,24-26H2,1-4H3,(H,42,47)(H,48,49)/t28-,35+/m1/s1
InChIKeyWVUYKFVBPKZUIN-CVYDZTKKSA-N
XLogP6.96
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.97
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid (CID 167095769) is (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccc3c(nnn3C)c2C)cc1CN1C[C@@H](C)Oc2cc(CCCCCCNC(=O)CC3CCCC3)ccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
The InChIKey is WVUYKFVBPKZUIN-CVYDZTKKSA-N. The full InChI is InChI=1S/C41H53N5O6S/c1-27-14-16-32(35(24-40(48)49)34-17-18-36-41(29(34)3)43-44-45(36)4)23-33(27)26-46-25-28(2)52-37-21-31(15-19-38(37)53(46,50)51)11-7-5-6-10-20-42-39(47)22-30-12-8-9-13-30/h14-19,21,23,28,30,35H,5-13,20,22,24-26H2,1-4H3,(H,42,47)(H,48,49)/t28-,35+/m1/s1.
What are the key properties of (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid?
(3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid has a molecular weight of 743.97 g/mol, XLogP of 6.96, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(4R)-7-[6-[(2-cyclopentylacetyl)amino]hexyl]-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 167095769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).