(2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid

C30H43N3O7S3 — CID 121381086

IUPAC(2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CSSC[C@H](N)C(=O)OC)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C30H43N3O7S3/c1-5-7-13-30(6-2)19-43(37,38)26-14-21(16-32-24(28(34)35)18-42-41-17-23(31)29(36)40-4)25(39-3)15-22(26)27(33-30)20-11-9-8-10-12-20/h8-12,14-15,23-24,27,32-33H,5-7,13,16-19,31H2,1-4H3,(H,34,35)/t23-,24-,27+,30+/m0/s1
InChIKeyGUGLDEVXKYYNHA-BMOHHQGPSA-N
MW653.89 g/mol
LogP3.92
Rot. Bonds16

About (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid

(2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid (PubChem CID 121381086) has the molecular formula C30H43N3O7S3 and a molecular weight of 653.89 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid
PubChem CID121381086
Molecular FormulaC30H43N3O7S3
Molecular Weight653.89 g/mol
Exact Mass653.23
IUPAC Name(2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CSSC[C@H](N)C(=O)OC)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C30H43N3O7S3/c1-5-7-13-30(6-2)19-43(37,38)26-14-21(16-32-24(28(34)35)18-42-41-17-23(31)29(36)40-4)25(39-3)15-22(26)27(33-30)20-11-9-8-10-12-20/h8-12,14-15,23-24,27,32-33H,5-7,13,16-19,31H2,1-4H3,(H,34,35)/t23-,24-,27+,30+/m0/s1
InChIKeyGUGLDEVXKYYNHA-BMOHHQGPSA-N
XLogP3.92
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.89
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

azane;(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
CID 71734594
3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)-N-hydroxypropanamide
CID 123748578
2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methyl-methylamino]acetic acid
CID 67464286
4-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)butanenitrile
CID 67468335
2-[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoyl-(carboxymethyl)amino]acetic acid
CID 77297130
[3-(3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)propanoylamino]methanesulfonic acid
CID 78163614
azanium 3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]-3-oxopropane-1-sulfonate
CID 87409838
(2S)-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-yl]methylamino]-3-hydroxypropanoic acid
CID 121381068
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-8-[(propan-2-ylamino)methyl]-4,5-dihydro-2H-1λ6,4-benzothiazepin-7-ol
CID 170541304
3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-carbonitrile
CID 67466005
(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)methylphosphonic acid;2,2,2-trifluoroacetic acid
CID 71237628
(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 70302390

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid (CID 121381086) is (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid is CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CSSC[C@H](N)C(=O)OC)C(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid?
The InChIKey is GUGLDEVXKYYNHA-BMOHHQGPSA-N. The full InChI is InChI=1S/C30H43N3O7S3/c1-5-7-13-30(6-2)19-43(37,38)26-14-21(16-32-24(28(34)35)18-42-41-17-23(31)29(36)40-4)25(39-3)15-22(26)27(33-30)20-11-9-8-10-12-20/h8-12,14-15,23-24,27,32-33H,5-7,13,16-19,31H2,1-4H3,(H,34,35)/t23-,24-,27+,30+/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid?
(2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid has a molecular weight of 653.89 g/mol, XLogP of 3.92, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]disulfanyl]-2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl]methylamino]propanoic acid is sourced from PubChem (CID 121381086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).