(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide

C18H19BrN4OS — CID 50995190

IUPAC(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
SMILESN#Cc1cc(Br)ccc1N1CC[C@H](NC(=O)[C@@H](N)Cc2cccs2)C1
InChIInChI=1S/C18H19BrN4OS/c19-13-3-4-17(12(8-13)10-20)23-6-5-14(11-23)22-18(24)16(21)9-15-2-1-7-25-15/h1-4,7-8,14,16H,5-6,9,11,21H2,(H,22,24)/t14-,16-/m0/s1
InChIKeyGSEMFEQEQLHHNE-HOCLYGCPSA-N
MW419.35 g/mol
LogP2.65
Rot. Bonds5

About (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide (PubChem CID 50995190) has the molecular formula C18H19BrN4OS and a molecular weight of 419.35 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
PubChem CID50995190
Molecular FormulaC18H19BrN4OS
Molecular Weight419.35 g/mol
Exact Mass418.05
IUPAC Name(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide
SMILESN#Cc1cc(Br)ccc1N1CC[C@H](NC(=O)[C@@H](N)Cc2cccs2)C1
InChIInChI=1S/C18H19BrN4OS/c19-13-3-4-17(12(8-13)10-20)23-6-5-14(11-23)22-18(24)16(21)9-15-2-1-7-25-15/h1-4,7-8,14,16H,5-6,9,11,21H2,(H,22,24)/t14-,16-/m0/s1
InChIKeyGSEMFEQEQLHHNE-HOCLYGCPSA-N
XLogP2.65
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide (CID 50995190) is (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide is N#Cc1cc(Br)ccc1N1CC[C@H](NC(=O)[C@@H](N)Cc2cccs2)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
The InChIKey is GSEMFEQEQLHHNE-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H19BrN4OS/c19-13-3-4-17(12(8-13)10-20)23-6-5-14(11-23)22-18(24)16(21)9-15-2-1-7-25-15/h1-4,7-8,14,16H,5-6,9,11,21H2,(H,22,24)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide has a molecular weight of 419.35 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 50995190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).