N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide

C25H38FN5O3 — CID 71129911

IUPACN-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]1NC(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C25H38FN5O3/c1-15-11-30(21(32)20(24(2,3)4)28-22(33)29-25(5,6)7)14-19(15)27-23(34)31-12-16-9-8-10-18(26)17(16)13-31/h8-10,15,19-20H,11-14H2,1-7H3,(H,27,34)(H2,28,29,33)/t15-,19-,20+/m0/s1
InChIKeyPCUKAOYITCRASI-RYGJVYDSSA-N
MW475.61 g/mol
LogP3.21
Rot. Bonds3

About N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide

N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide (PubChem CID 71129911) has the molecular formula C25H38FN5O3 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
PubChem CID71129911
Molecular FormulaC25H38FN5O3
Molecular Weight475.61 g/mol
Exact Mass475.30
IUPAC NameN-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]1NC(=O)N1Cc2cccc(F)c2C1
InChIInChI=1S/C25H38FN5O3/c1-15-11-30(21(32)20(24(2,3)4)28-22(33)29-25(5,6)7)14-19(15)27-23(34)31-12-16-9-8-10-18(26)17(16)13-31/h8-10,15,19-20H,11-14H2,1-7H3,(H,27,34)(H2,28,29,33)/t15-,19-,20+/m0/s1
InChIKeyPCUKAOYITCRASI-RYGJVYDSSA-N
XLogP3.21
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide (CID 71129911) is N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]1NC(=O)N1Cc2cccc(F)c2C1.
What is the InChIKey of N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is PCUKAOYITCRASI-RYGJVYDSSA-N. The full InChI is InChI=1S/C25H38FN5O3/c1-15-11-30(21(32)20(24(2,3)4)28-22(33)29-25(5,6)7)14-19(15)27-23(34)31-12-16-9-8-10-18(26)17(16)13-31/h8-10,15,19-20H,11-14H2,1-7H3,(H,27,34)(H2,28,29,33)/t15-,19-,20+/m0/s1.
What are the key properties of N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide?
N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 475.61 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-methylpyrrolidin-3-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 71129911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).