N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

C28H33N5O2S — CID 18337714

IUPACN-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC)C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C28H33N5O2S/c1-2-31-25(24(19-10-5-3-6-11-19)20-12-7-4-8-13-20)28(35)33-17-9-14-22(33)27(34)32-18-21-15-16-23(36-21)26(29)30/h3-8,10-13,15-16,22,24-25,31H,2,9,14,17-18H2,1H3,(H3,29,30)(H,32,34)
InChIKeyZQPRGPPCXNSQGO-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.45
Rot. Bonds10

About N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 18337714) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID18337714
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC NameN-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC)C(c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C28H33N5O2S/c1-2-31-25(24(19-10-5-3-6-11-19)20-12-7-4-8-13-20)28(35)33-17-9-14-22(33)27(34)32-18-21-15-16-23(36-21)26(29)30/h3-8,10-13,15-16,22,24-25,31H,2,9,14,17-18H2,1H3,(H3,29,30)(H,32,34)
InChIKeyZQPRGPPCXNSQGO-UHFFFAOYSA-N
XLogP3.45
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]propanoic acid
CID 59923509
(2S)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10995244
tert-butyl 2-[[1-[2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
CID 18337730
methyl N-[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 59080375
[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate
CID 10349420
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
CID 91105575
ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
CID 10349867
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
(2S)-N-[(5-carbamimidoylfuran-3-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 11006040
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
(2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 59921987

Frequently Asked Questions

What is the IUPAC name of N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (CID 18337714) is N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC)C(c2ccccc2)c2ccccc2)s1.
What is the InChIKey of N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ZQPRGPPCXNSQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-2-31-25(24(19-10-5-3-6-11-19)20-12-7-4-8-13-20)28(35)33-17-9-14-22(33)27(34)32-18-21-15-16-23(36-21)26(29)30/h3-8,10-13,15-16,22,24-25,31H,2,9,14,17-18H2,1H3,(H3,29,30)(H,32,34).
What are the key properties of N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 18337714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).