(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate

C20H28N4O5S — CID 57097680

IUPAC(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCN(C[C@@H]1CCN(C(=O)[C@@H]2C[C@H](CS)CN2)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N4O5S/c1-22(20(26)29-12-14-2-4-17(5-3-14)24(27)28)10-15-6-7-23(11-15)19(25)18-8-16(13-30)9-21-18/h2-5,15-16,18,21,30H,6-13H2,1H3/t15-,16-,18-/m0/s1
InChIKeyQDXMUQCXVYODMT-BQFCYCMXSA-N
MW436.53 g/mol
LogP1.92
Rot. Bonds7

About (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate

(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 57097680) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID57097680
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCN(C[C@@H]1CCN(C(=O)[C@@H]2C[C@H](CS)CN2)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H28N4O5S/c1-22(20(26)29-12-14-2-4-17(5-3-14)24(27)28)10-15-6-7-23(11-15)19(25)18-8-16(13-30)9-21-18/h2-5,15-16,18,21,30H,6-13H2,1H3/t15-,16-,18-/m0/s1
InChIKeyQDXMUQCXVYODMT-BQFCYCMXSA-N
XLogP1.92
TPSA105.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-methyl-N-[[(3S)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 57099932
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 11098355
(4-nitrophenyl)methyl N-[[(3S)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]-N-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate
CID 173304298
benzyl N-[[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553927
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[ethanimidoyl-[(4-nitrophenyl)methoxycarbonyl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57043755
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[[1-amino-3-[(4-nitrophenyl)methoxy]-3-oxopropylidene]amino]methyl]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57305624
(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
(4-nitrophenyl)methyl N-(2-amino-2-oxoethyl)-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 67589286
tert-butyl N-methyl-N-[[4-[4-(4-nitrophenyl)piperidine-1-carbonyl]cyclohexyl]methyl]carbamate
CID 142446210
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate (CID 57097680) is (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate is CN(C[C@@H]1CCN(C(=O)[C@@H]2C[C@H](CS)CN2)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is QDXMUQCXVYODMT-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-22(20(26)29-12-14-2-4-17(5-3-14)24(27)28)10-15-6-7-23(11-15)19(25)18-8-16(13-30)9-21-18/h2-5,15-16,18,21,30H,6-13H2,1H3/t15-,16-,18-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate?
(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 436.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 57097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).