(Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid

C30H41ClN4O3S — CID 135142420

IUPAC(Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC/C(N)=C/N(N)C3CCC3)C(C)(C)C(=O)O)ccc2Cl)Sc2ccccc2O1
InChIInChI=1S/C30H41ClN4O3S/c1-4-24-19-34(39-28-11-6-5-10-27(28)38-24)17-21-16-20(12-15-26(21)31)25(30(2,3)29(36)37)14-13-22(32)18-35(33)23-8-7-9-23/h5-6,10-12,15-16,18,23-25H,4,7-9,13-14,17,19,32-33H2,1-3H3,(H,36,37)/b22-18-/t24-,25?/m1/s1
InChIKeyPBMWMULKURMJJD-TVTWRNMCSA-N
MW573.20 g/mol
LogP6.52
Rot. Bonds11

About (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid

(Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid (PubChem CID 135142420) has the molecular formula C30H41ClN4O3S and a molecular weight of 573.20 g/mol. Its IUPAC name is (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid.

Molecular Properties

Compound Name(Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid
PubChem CID135142420
Molecular FormulaC30H41ClN4O3S
Molecular Weight573.20 g/mol
Exact Mass572.26
IUPAC Name(Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC/C(N)=C/N(N)C3CCC3)C(C)(C)C(=O)O)ccc2Cl)Sc2ccccc2O1
InChIInChI=1S/C30H41ClN4O3S/c1-4-24-19-34(39-28-11-6-5-10-27(28)38-24)17-21-16-20(12-15-26(21)31)25(30(2,3)29(36)37)14-13-22(32)18-35(33)23-8-7-9-23/h5-6,10-12,15-16,18,23-25H,4,7-9,13-14,17,19,32-33H2,1-3H3,(H,36,37)/b22-18-/t24-,25?/m1/s1
InChIKeyPBMWMULKURMJJD-TVTWRNMCSA-N
XLogP6.52
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.20
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-5-(1-cyclobutyltriazol-4-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpentanoic acid
CID 146233344
(Z)-6,7-diamino-3-[3-[[ethyl(methylsulfanyl)amino]methyl]-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 142376644
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
CID 135124372
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-ylmethyl)-4-methylphenyl]-2,2-dimethylhept-6-enoic acid
CID 145208592
3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 167065518
3-[4-chloro-3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123522
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]hept-6-enoic acid
CID 145208472
3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid
CID 123169644
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 146437772
3-[4-chloro-3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 155730725
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 142376452
3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 155466795

Frequently Asked Questions

What is the IUPAC name of (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid?
The IUPAC name of (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid (CID 135142420) is (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid.
What is the SMILES notation for (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid?
The canonical SMILES for (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid is CC[C@@H]1CN(Cc2cc(C(CC/C(N)=C/N(N)C3CCC3)C(C)(C)C(=O)O)ccc2Cl)Sc2ccccc2O1.
What is the InChIKey of (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid?
The InChIKey is PBMWMULKURMJJD-TVTWRNMCSA-N. The full InChI is InChI=1S/C30H41ClN4O3S/c1-4-24-19-34(39-28-11-6-5-10-27(28)38-24)17-21-16-20(12-15-26(21)31)25(30(2,3)29(36)37)14-13-22(32)18-35(33)23-8-7-9-23/h5-6,10-12,15-16,18,23-25H,4,7-9,13-14,17,19,32-33H2,1-3H3,(H,36,37)/b22-18-/t24-,25?/m1/s1.
What are the key properties of (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid?
(Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid has a molecular weight of 573.20 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-amino-7-[amino(cyclobutyl)amino]-3-[4-chloro-3-[[(4R)-4-ethyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl]methyl]phenyl]-2,2-dimethylhept-6-enoic acid is sourced from PubChem (CID 135142420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).