(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid

C37H47N3O6S2 — CID 135159107

IUPAC(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)N[C@@H](C)C(=O)O)c3ccccc3)cc2S(=O)C1
InChIInChI=1S/C37H47N3O6S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(47-4)30(22-32(29)48(45)25-37)46-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34?,48?/m0/s1
InChIKeyOESXJSFRWHAZFW-MCBKPARMSA-N
MW693.93 g/mol
LogP6.86
Rot. Bonds16

About (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid

(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid (PubChem CID 135159107) has the molecular formula C37H47N3O6S2 and a molecular weight of 693.93 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
PubChem CID135159107
Molecular FormulaC37H47N3O6S2
Molecular Weight693.93 g/mol
Exact Mass693.29
IUPAC Name(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)N[C@@H](C)C(=O)O)c3ccccc3)cc2S(=O)C1
InChIInChI=1S/C37H47N3O6S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(47-4)30(22-32(29)48(45)25-37)46-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34?,48?/m0/s1
InChIKeyOESXJSFRWHAZFW-MCBKPARMSA-N
XLogP6.86
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 148972727
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 87667322
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 87667321
dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 142147917
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid;propan-2-ol
CID 86291181
2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 123838477
2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]ethyl-(hydroxymethoxy)phosphinic acid
CID 10153644
(2R,3R)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 58529170
(3S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 66843170
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 66843171
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-4-oxo-5-phenylpentanoic acid
CID 148606593
2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide
CID 10190118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid (CID 135159107) is (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)N[C@@H](C)C(=O)O)c3ccccc3)cc2S(=O)C1.
What is the InChIKey of (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
The InChIKey is OESXJSFRWHAZFW-MCBKPARMSA-N. The full InChI is InChI=1S/C37H47N3O6S2/c1-5-7-19-37(20-8-6-2)24-40(28-17-13-10-14-18-28)29-21-31(47-4)30(22-32(29)48(45)25-37)46-23-33(41)39-34(27-15-11-9-12-16-27)35(42)38-26(3)36(43)44/h9-18,21-22,26,34H,5-8,19-20,23-25H2,1-4H3,(H,38,42)(H,39,41)(H,43,44)/t26-,34?,48?/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid?
(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid has a molecular weight of 693.93 g/mol, XLogP of 6.86, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid is sourced from PubChem (CID 135159107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).