(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide

C18H19N5O3S — CID 67060644

IUPAC(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](N[C@@H](Cc2ccsc2)C(N)=O)C1
InChIInChI=1S/C18H19N5O3S/c19-9-13-8-15(23(25)26)1-2-17(13)22-5-3-14(10-22)21-16(18(20)24)7-12-4-6-27-11-12/h1-2,4,6,8,11,14,16,21H,3,5,7,10H2,(H2,20,24)/t14-,16-/m0/s1
InChIKeyMWROZCULEDCYBK-HOCLYGCPSA-N
MW385.45 g/mol
LogP1.79
Rot. Bonds7

About (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide

(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide (PubChem CID 67060644) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
PubChem CID67060644
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](N[C@@H](Cc2ccsc2)C(N)=O)C1
InChIInChI=1S/C18H19N5O3S/c19-9-13-8-15(23(25)26)1-2-17(13)22-5-3-14(10-22)21-16(18(20)24)7-12-4-6-27-11-12/h1-2,4,6,8,11,14,16,21H,3,5,7,10H2,(H2,20,24)/t14-,16-/m0/s1
InChIKeyMWROZCULEDCYBK-HOCLYGCPSA-N
XLogP1.79
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide?
The IUPAC name of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide (CID 67060644) is (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide?
The canonical SMILES for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide is N#Cc1cc([N+](=O)[O-])ccc1N1CC[C@H](N[C@@H](Cc2ccsc2)C(N)=O)C1.
What is the InChIKey of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide?
The InChIKey is MWROZCULEDCYBK-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H19N5O3S/c19-9-13-8-15(23(25)26)1-2-17(13)22-5-3-14(10-22)21-16(18(20)24)7-12-4-6-27-11-12/h1-2,4,6,8,11,14,16,21H,3,5,7,10H2,(H2,20,24)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide?
(2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide has a molecular weight of 385.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]amino]-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 67060644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).