(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C27H31ClN4O2 — CID 30726070

IUPAC(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C27H31ClN4O2/c1-2-34-25-10-8-20(9-11-25)16-30-24-14-26(27(33)31-17-22-6-4-12-29-15-22)32(19-24)18-21-5-3-7-23(28)13-21/h3-13,15,24,26,30H,2,14,16-19H2,1H3,(H,31,33)/t24-,26-/m0/s1
InChIKeyLQQFFZWRDNXNEW-AHWVRZQESA-N
MW479.02 g/mol
LogP4.18
Rot. Bonds10

About (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 30726070) has the molecular formula C27H31ClN4O2 and a molecular weight of 479.02 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID30726070
Molecular FormulaC27H31ClN4O2
Molecular Weight479.02 g/mol
Exact Mass478.21
IUPAC Name(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C27H31ClN4O2/c1-2-34-25-10-8-20(9-11-25)16-30-24-14-26(27(33)31-17-22-6-4-12-29-15-22)32(19-24)18-21-5-3-7-23(28)13-21/h3-13,15,24,26,30H,2,14,16-19H2,1H3,(H,31,33)/t24-,26-/m0/s1
InChIKeyLQQFFZWRDNXNEW-AHWVRZQESA-N
XLogP4.18
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45247115
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-[(3-phenylmethoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45245718
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45217217
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118758770
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(9-ethylcarbazol-3-yl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 45243721

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 30726070) is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is CCOc1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is LQQFFZWRDNXNEW-AHWVRZQESA-N. The full InChI is InChI=1S/C27H31ClN4O2/c1-2-34-25-10-8-20(9-11-25)16-30-24-14-26(27(33)31-17-22-6-4-12-29-15-22)32(19-24)18-21-5-3-7-23(28)13-21/h3-13,15,24,26,30H,2,14,16-19H2,1H3,(H,31,33)/t24-,26-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 479.02 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30726070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).