(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide

C27H29N7O4 — CID 10301391

IUPAC(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3cccc(/C(N)=N/[H])c3)CN2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H29N7O4/c28-25(29)19-8-4-17(5-9-19)14-32-27(35)24-13-23(38-22-3-1-2-20(12-22)26(30)31)16-33(24)15-18-6-10-21(11-7-18)34(36)37/h1-12,23-24H,13-16H2,(H3,28,29)(H3,30,31)(H,32,35)/t23-,24+/m1/s1
InChIKeyNGGIZDPSBLOERB-RPWUZVMVSA-N
MW515.57 g/mol
LogP2.50
Rot. Bonds10

About (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 10301391) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID10301391
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3cccc(/C(N)=N/[H])c3)CN2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H29N7O4/c28-25(29)19-8-4-17(5-9-19)14-32-27(35)24-13-23(38-22-3-1-2-20(12-22)26(30)31)16-33(24)15-18-6-10-21(11-7-18)34(36)37/h1-12,23-24H,13-16H2,(H3,28,29)(H3,30,31)(H,32,35)/t23-,24+/m1/s1
InChIKeyNGGIZDPSBLOERB-RPWUZVMVSA-N
XLogP2.50
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
CID 10157151
4-[(3-nitrophenoxy)methyl]benzenecarboximidamide
CID 61032290
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-5-nitroindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 11814015
(4-methoxyphenyl)methyl 3-[[(2S,4S)-1-[(4-nitrophenyl)methyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoate
CID 25230572
3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 157140556
trans-(1R,2R)-2-N-benzyl-1-N-[(4-carbamimidoylphenyl)methyl]cyclopentane-1,2-dicarboxamide
CID 10667379

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide (CID 10301391) is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](Oc3cccc(/C(N)=N/[H])c3)CN2Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is NGGIZDPSBLOERB-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H29N7O4/c28-25(29)19-8-4-17(5-9-19)14-32-27(35)24-13-23(38-22-3-1-2-20(12-22)26(30)31)16-33(24)15-18-6-10-21(11-7-18)34(36)37/h1-12,23-24H,13-16H2,(H3,28,29)(H3,30,31)(H,32,35)/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 2.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10301391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).