2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide

C21H25N5O4S — CID 508895

IUPAC2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
SMILESCSc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc([N+](=O)[O-])ccc3N)C2)cc1
InChIInChI=1S/C21H25N5O4S/c1-31-17-5-2-14(3-6-17)12-25-9-8-15(13-25)24-20(27)11-23-21(28)18-10-16(26(29)30)4-7-19(18)22/h2-7,10,15H,8-9,11-13,22H2,1H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKeyBMTHSTVVQGAYFK-OAHLLOKOSA-N
MW443.53 g/mol
LogP2.02
Rot. Bonds8

About 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide

2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide (PubChem CID 508895) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
PubChem CID508895
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide
SMILESCSc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc([N+](=O)[O-])ccc3N)C2)cc1
InChIInChI=1S/C21H25N5O4S/c1-31-17-5-2-14(3-6-17)12-25-9-8-15(13-25)24-20(27)11-23-21(28)18-10-16(26(29)30)4-7-19(18)22/h2-7,10,15H,8-9,11-13,22H2,1H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKeyBMTHSTVVQGAYFK-OAHLLOKOSA-N
XLogP2.02
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626
[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium
CID 54351951
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
CID 95623046
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
CID 508909
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide?
The IUPAC name of 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide (CID 508895) is 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide is CSc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc([N+](=O)[O-])ccc3N)C2)cc1.
What is the InChIKey of 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide?
The InChIKey is BMTHSTVVQGAYFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-31-17-5-2-14(3-6-17)12-25-9-8-15(13-25)24-20(27)11-23-21(28)18-10-16(26(29)30)4-7-19(18)22/h2-7,10,15H,8-9,11-13,22H2,1H3,(H,23,28)(H,24,27)/t15-/m1/s1.
What are the key properties of 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide?
2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide has a molecular weight of 443.53 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(3R)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-nitrobenzamide is sourced from PubChem (CID 508895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).