(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate

C22H31N5O5S — CID 173304120

IUPAC(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate
SMILESCNC(C(C)=NC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C)C1
InChIInChI=1S/C22H31N5O5S/c1-14(24-22(29)32-13-15-4-6-17(7-5-15)27(30)31)20(23-2)16-8-9-26(11-16)21(28)19-10-18(33)12-25(19)3/h4-7,16,18-20,23,33H,8-13H2,1-3H3/t16-,18+,19+,20?/m1/s1
InChIKeyVHWUTZCHSSQONH-VYLRAECFSA-N
MW477.59 g/mol
LogP2.13
Rot. Bonds7

About (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate

(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate (PubChem CID 173304120) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate
PubChem CID173304120
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate
SMILESCNC(C(C)=NC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C)C1
InChIInChI=1S/C22H31N5O5S/c1-14(24-22(29)32-13-15-4-6-17(7-5-15)27(30)31)20(23-2)16-8-9-26(11-16)21(28)19-10-18(33)12-25(19)3/h4-7,16,18-20,23,33H,8-13H2,1-3H3/t16-,18+,19+,20?/m1/s1
InChIKeyVHWUTZCHSSQONH-VYLRAECFSA-N
XLogP2.13
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
methyl (2S,4S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-4-sulfanylpyrrolidine-2-carboxylate
CID 56633635
(4-nitrophenyl)methyl (2S,4S)-2-[(2S)-2-methyl-4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139624617
(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
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284
(4-nitrophenyl)methyl 2-[(3R)-1-[(2S,4S)-4-acetylsulfanyl-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]imino-2-aminoacetate
CID 139665082
(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
CID 173310486
(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 (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl (2S,4S)-2-[(3S)-3-[[2-[bis[[2-(4-nitrophenyl)acetyl]amino]methylideneamino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57307858

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate (CID 173304120) is (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate is CNC(C(C)=NC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C)C1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate?
The InChIKey is VHWUTZCHSSQONH-VYLRAECFSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-14(24-22(29)32-13-15-4-6-17(7-5-15)27(30)31)20(23-2)16-8-9-26(11-16)21(28)19-10-18(33)12-25(19)3/h4-7,16,18-20,23,33H,8-13H2,1-3H3/t16-,18+,19+,20?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate?
(4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate has a molecular weight of 477.59 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-(methylamino)-1-[(3R)-1-[(2S,4S)-1-methyl-4-sulfanylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]propan-2-ylidene]carbamate is sourced from PubChem (CID 173304120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).