N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide

C23H28FN3O3 — CID 59651688

IUPACN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)c1
InChIInChI=1S/C23H28FN3O3/c1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24/h2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyNDVZRBLSDOOYEN-MOPGFXCFSA-N
MW413.49 g/mol
LogP2.52
Rot. Bonds8

About N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide

N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide (PubChem CID 59651688) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide
PubChem CID59651688
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)c1
InChIInChI=1S/C23H28FN3O3/c1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24/h2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1
InChIKeyNDVZRBLSDOOYEN-MOPGFXCFSA-N
XLogP2.52
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10021692
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CID 123924
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CID 23661637
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CID 134002
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CID 3083797
CID 3083797
CID 14514271
CID 14514271
CID 11477975
CID 11477975
CID 10207990
CID 10207990
CID 53257621
CID 53257621
CID 1445157
CID 1445157
CID 2914414
CID 2914414
CID 2915995
CID 2915995

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
The IUPAC name of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide (CID 59651688) is N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
The canonical SMILES for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide is COc1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)c1.
What is the InChIKey of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
The InChIKey is NDVZRBLSDOOYEN-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-30-20-9-4-7-17(13-20)23(29)26-15-19-8-5-11-27(19)22(28)14-18(25)12-16-6-2-3-10-21(16)24/h2-4,6-7,9-10,13,18-19H,5,8,11-12,14-15,25H2,1H3,(H,26,29)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide?
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide has a molecular weight of 413.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methoxybenzamide is sourced from PubChem (CID 59651688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).