(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C23H28FN5O3 — CID 165140124

IUPAC(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(N)=O)c2ccccc2)nc1
InChIInChI=1S/C23H28FN5O3/c1-14(2)16-8-9-18(26-11-16)21(15-6-4-3-5-7-15)28-22(31)19-10-17(24)13-29(19)20(30)12-27-23(25)32/h3-9,11,14,17,19,21H,10,12-13H2,1-2H3,(H,28,31)(H3,25,27,32)/t17-,19+,21+/m1/s1
InChIKeyDZCJBHPCCVGCPP-LMNJBCLMSA-N
MW441.51 g/mol
LogP2.02
Rot. Bonds7

About (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140124) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140124
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(N)=O)c2ccccc2)nc1
InChIInChI=1S/C23H28FN5O3/c1-14(2)16-8-9-18(26-11-16)21(15-6-4-3-5-7-15)28-22(31)19-10-17(24)13-29(19)20(30)12-27-23(25)32/h3-9,11,14,17,19,21H,10,12-13H2,1-2H3,(H,28,31)(H3,25,27,32)/t17-,19+,21+/m1/s1
InChIKeyDZCJBHPCCVGCPP-LMNJBCLMSA-N
XLogP2.02
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[2-[(3,3-difluoroazetidine-1-carbonyl)amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165138487
[3-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylcarbamic acid
CID 175878247
(2S,4R)-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165140009
(2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165139385
1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165140262
(2S,4R)-1-[2-[amino-[(Z)-2-amino-1-(diethylamino)ethenyl]amino]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 174321869
4-fluoro-1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]-N-[phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165139232
(2S,4R)-1-[2-[5-(dimethylamino)-1,2-dihydrotriazol-1-ium-3-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 165139505
1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 165140634
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carboxamide
CID 167188437
1-[2-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]acetyl]-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138658
1-(2-cyanoacetyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139942

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165140124) is (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNC(N)=O)c2ccccc2)nc1.
What is the InChIKey of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DZCJBHPCCVGCPP-LMNJBCLMSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-14(2)16-8-9-18(26-11-16)21(15-6-4-3-5-7-15)28-22(31)19-10-17(24)13-29(19)20(30)12-27-23(25)32/h3-9,11,14,17,19,21H,10,12-13H2,1-2H3,(H,28,31)(H3,25,27,32)/t17-,19+,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(carbamoylamino)acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).