(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid

C30H29N3O6S — CID 71255195

IUPAC(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N(C(=O)OCc3ccccc3)[C@@H](C)C(=O)O)c2c1
InChIInChI=1S/C30H29N3O6S/c1-20-12-13-25-24(16-20)26(33(21(2)29(34)35)30(36)39-19-22-8-4-3-5-9-22)17-28(31-25)32-14-15-40(37,38)27-11-7-6-10-23(27)18-32/h3-13,16-17,21H,14-15,18-19H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyIOSJDZGJSKVRJZ-NRFANRHFSA-N
MW559.64 g/mol
LogP4.95
Rot. Bonds6

About (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid

(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid (PubChem CID 71255195) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid
PubChem CID71255195
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N(C(=O)OCc3ccccc3)[C@@H](C)C(=O)O)c2c1
InChIInChI=1S/C30H29N3O6S/c1-20-12-13-25-24(16-20)26(33(21(2)29(34)35)30(36)39-19-22-8-4-3-5-9-22)17-28(31-25)32-14-15-40(37,38)27-11-7-6-10-23(27)18-32/h3-13,16-17,21H,14-15,18-19H2,1-2H3,(H,34,35)/t21-/m0/s1
InChIKeyIOSJDZGJSKVRJZ-NRFANRHFSA-N
XLogP4.95
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71262382
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255503
1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidin-3-amine
CID 71254546
N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262361
N-[2-(2-aminoethoxy)ethyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255183
3-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-ethylquinolin-4-yl]propanoic acid
CID 71255286
N-(4,5-dihydro-1H-imidazol-2-yl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71255577
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
(4R)-4-[[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 71255817
4-(4-chloro-6-methylquinazolin-2-yl)-3,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 160552272
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
CID 71254737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid (CID 71255195) is (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N(C(=O)OCc3ccccc3)[C@@H](C)C(=O)O)c2c1.
What is the InChIKey of (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid?
The InChIKey is IOSJDZGJSKVRJZ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-20-12-13-25-24(16-20)26(33(21(2)29(34)35)30(36)39-19-22-8-4-3-5-9-22)17-28(31-25)32-14-15-40(37,38)27-11-7-6-10-23(27)18-32/h3-13,16-17,21H,14-15,18-19H2,1-2H3,(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid?
(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid has a molecular weight of 559.64 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 71255195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).