2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid

C41H50N4O10S — CID 70244384

IUPAC2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N=C(c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3sc(CC(=O)O)cc3C2)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H50N4O10S/c1-39(2,3)53-36(50)43-33(45(37(51)54-40(4,5)6)38(52)55-41(7,8)9)26-15-17-27(18-16-26)34(48)42-30(21-25-13-11-10-12-14-25)35(49)44-20-19-31-28(24-44)22-29(56-31)23-32(46)47/h10-18,22,30H,19-21,23-24H2,1-9H3,(H,42,48)(H,46,47)/t30-/m0/s1
InChIKeyGHYXVQCBQHLVAG-PMERELPUSA-N
MW790.94 g/mol
LogP7.16
Rot. Bonds8

About 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid

2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid (PubChem CID 70244384) has the molecular formula C41H50N4O10S and a molecular weight of 790.94 g/mol. Its IUPAC name is 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid
PubChem CID70244384
Molecular FormulaC41H50N4O10S
Molecular Weight790.94 g/mol
Exact Mass790.32
IUPAC Name2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N=C(c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3sc(CC(=O)O)cc3C2)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H50N4O10S/c1-39(2,3)53-36(50)43-33(45(37(51)54-40(4,5)6)38(52)55-41(7,8)9)26-15-17-27(18-16-26)34(48)42-30(21-25-13-11-10-12-14-25)35(49)44-20-19-31-28(24-44)22-29(56-31)23-32(46)47/h10-18,22,30H,19-21,23-24H2,1-9H3,(H,42,48)(H,46,47)/t30-/m0/s1
InChIKeyGHYXVQCBQHLVAG-PMERELPUSA-N
XLogP7.16
TPSA181.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[(2S)-3-(2-chloro-4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
CID 70247558
ethyl 2-[5-[(2S)-3-(4-nitrophenyl)-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methylamino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
CID 70248219
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-fluorophenyl)propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate
CID 70244552
N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 22599915
ethyl 2-[5-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-[4-(methanesulfonamido)phenyl]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 70247387
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl 2-[[(2S)-3-(4-hydroxyphenyl)-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]piperidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 139686549
tert-butyl N-[1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]carbamoperoxoate
CID 87975131
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2382906
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid (CID 70244384) is 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid is CC(C)(C)OC(=O)N=C(c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3sc(CC(=O)O)cc3C2)cc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid?
The InChIKey is GHYXVQCBQHLVAG-PMERELPUSA-N. The full InChI is InChI=1S/C41H50N4O10S/c1-39(2,3)53-36(50)43-33(45(37(51)54-40(4,5)6)38(52)55-41(7,8)9)26-15-17-27(18-16-26)34(48)42-30(21-25-13-11-10-12-14-25)35(49)44-20-19-31-28(24-44)22-29(56-31)23-32(46)47/h10-18,22,30H,19-21,23-24H2,1-9H3,(H,42,48)(H,46,47)/t30-/m0/s1.
What are the key properties of 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid?
2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid has a molecular weight of 790.94 g/mol, XLogP of 7.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2S)-3-phenyl-2-[[4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoyl]amino]propanoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid is sourced from PubChem (CID 70244384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).