(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C18H27N5O4 — CID 72912307

IUPAC(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1Cc1ccccc1OC
InChIInChI=1S/C18H27N5O4/c1-3-20-17(25)14-8-13(22-16(24)9-21-18(19)26)11-23(14)10-12-6-4-5-7-15(12)27-2/h4-7,13-14H,3,8-11H2,1-2H3,(H,20,25)(H,22,24)(H3,19,21,26)/t13-,14-/m0/s1
InChIKeyBEXTXCOTKTUNGU-KBPBESRZSA-N
MW377.45 g/mol
LogP-0.44
Rot. Bonds8

About (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 72912307) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID72912307
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1Cc1ccccc1OC
InChIInChI=1S/C18H27N5O4/c1-3-20-17(25)14-8-13(22-16(24)9-21-18(19)26)11-23(14)10-12-6-4-5-7-15(12)27-2/h4-7,13-14H,3,8-11H2,1-2H3,(H,20,25)(H,22,24)(H3,19,21,26)/t13-,14-/m0/s1
InChIKeyBEXTXCOTKTUNGU-KBPBESRZSA-N
XLogP-0.44
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
(2S,4S)-N-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 72925389
(2S,4S)-4-amino-N-ethyl-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56716883
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4R)-1-[(2-amino-3-pyridinyl)methyl]-N-ethyl-4-[(2-propan-2-yloxyacetyl)amino]pyrrolidine-2-carboxamide
CID 72864213
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methylpyrazolidine-3-carboxamide
CID 134079830
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 72935005
1-[(2-methoxyphenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]aziridine-2-carboxamide
CID 74227150
(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 56713290

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 72912307) is (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)CN1Cc1ccccc1OC.
What is the InChIKey of (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BEXTXCOTKTUNGU-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-3-20-17(25)14-8-13(22-16(24)9-21-18(19)26)11-23(14)10-12-6-4-5-7-15(12)27-2/h4-7,13-14H,3,8-11H2,1-2H3,(H,20,25)(H,22,24)(H3,19,21,26)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of -0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72912307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).