N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide

C34H40N4O5S — CID 176708676

IUPACN-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide
SMILESC=C(OC)C1OC1C(=O)NCC(=O)CCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIInChI=1S/C34H40N4O5S/c1-21(24-7-6-8-25(17-24)30-14-13-28(44-30)20-38-15-4-5-16-38)37-33(40)29-18-26(35)11-9-23(29)10-12-27(39)19-36-34(41)32-31(43-32)22(2)42-3/h6-9,11,13-14,17-18,21,31-32H,2,4-5,10,12,15-16,19-20,35H2,1,3H3,(H,36,41)(H,37,40)/t21-,31?,32?/m1/s1
InChIKeyFGTSSTLGZHICPO-AVAXFZJSSA-N
MW616.78 g/mol
LogP4.63
Rot. Bonds14

About N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide

N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide (PubChem CID 176708676) has the molecular formula C34H40N4O5S and a molecular weight of 616.78 g/mol. Its IUPAC name is N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide
PubChem CID176708676
Molecular FormulaC34H40N4O5S
Molecular Weight616.78 g/mol
Exact Mass616.27
IUPAC NameN-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide
SMILESC=C(OC)C1OC1C(=O)NCC(=O)CCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1
InChIInChI=1S/C34H40N4O5S/c1-21(24-7-6-8-25(17-24)30-14-13-28(44-30)20-38-15-4-5-16-38)37-33(40)29-18-26(35)11-9-23(29)10-12-27(39)19-36-34(41)32-31(43-32)22(2)42-3/h6-9,11,13-14,17-18,21,31-32H,2,4-5,10,12,15-16,19-20,35H2,1,3H3,(H,36,41)(H,37,40)/t21-,31?,32?/m1/s1
InChIKeyFGTSSTLGZHICPO-AVAXFZJSSA-N
XLogP4.63
TPSA126.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.78
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-3-ylamino)-N-[1-[3-[5-(azetidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171586294
5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237486
methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 176708679
5-amino-N-[(1R)-1-[3-[5-[[[(3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 171990653
(2S,3S)-N,N-dimethyl-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxamide
CID 176708654
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-5-(azetidin-3-yloxy)-2-methylbenzamide
CID 164866124
1-(cyclohexanecarbonyloxy)ethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866100
5-(azetidin-3-yloxy)-2-methyl-N-[1-[3-[5-[[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 174237445
1-acetyloxyethyl 3-[3-[[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]-4-methylanilino]azetidine-1-carboxylate
CID 164866060
5-(azetidin-3-ylamino)-N-[1-[3-[5-(hydroxymethyl)thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237526
4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]benzoic acid
CID 58256876
N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
CID 171503077

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide?
The IUPAC name of N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide (CID 176708676) is N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide is C=C(OC)C1OC1C(=O)NCC(=O)CCc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN3CCCC3)s2)c1.
What is the InChIKey of N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide?
The InChIKey is FGTSSTLGZHICPO-AVAXFZJSSA-N. The full InChI is InChI=1S/C34H40N4O5S/c1-21(24-7-6-8-25(17-24)30-14-13-28(44-30)20-38-15-4-5-16-38)37-33(40)29-18-26(35)11-9-23(29)10-12-27(39)19-36-34(41)32-31(43-32)22(2)42-3/h6-9,11,13-14,17-18,21,31-32H,2,4-5,10,12,15-16,19-20,35H2,1,3H3,(H,36,41)(H,37,40)/t21-,31?,32?/m1/s1.
What are the key properties of N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide?
N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide has a molecular weight of 616.78 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-2-[[(1R)-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]carbamoyl]phenyl]-2-oxobutyl]-3-(1-methoxyethenyl)oxirane-2-carboxamide is sourced from PubChem (CID 176708676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).