(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

C28H33N7O9S — CID 173304298

IUPAC(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
SMILES[H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H33N7O9S/c1-31-15-23(45)12-24(31)25(36)32-11-10-20(13-32)14-33(28(38)44-17-19-4-8-22(9-5-19)35(41)42)26(29)30-27(37)43-16-18-2-6-21(7-3-18)34(39)40/h2-9,20,23-24,45H,10-17H2,1H3,(H2,29,30,37)/t20-,23-,24-/m0/s1
InChIKeyQZLIOYHJTLZNFR-OYDLWJJNSA-N
MW643.68 g/mol
LogP3.15
Rot. Bonds9

About (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

(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 (PubChem CID 173304298) has the molecular formula C28H33N7O9S and a molecular weight of 643.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173304298
Molecular FormulaC28H33N7O9S
Molecular Weight643.68 g/mol
Exact Mass643.21
IUPAC Name(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
SMILES[H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H33N7O9S/c1-31-15-23(45)12-24(31)25(36)32-11-10-20(13-32)14-33(28(38)44-17-19-4-8-22(9-5-19)35(41)42)26(29)30-27(37)43-16-18-2-6-21(7-3-18)34(39)40/h2-9,20,23-24,45H,10-17H2,1H3,(H2,29,30,37)/t20-,23-,24-/m0/s1
InChIKeyQZLIOYHJTLZNFR-OYDLWJJNSA-N
XLogP3.15
TPSA201.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.68
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}, {'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 (2S,4S)-2-[(3S)-3-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 173254424
(4-nitrophenyl)methyl (2S,4S)-2-[3-[acetyl-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]amino]azetidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 173254749
(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
(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
S-[(3S,5S)-1-methyl-5-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl] ethanethioate
CID 139665070
(4-nitrophenyl)methyl N-methyl-N-[[(3R)-1-[(2S,4S)-4-(sulfanylmethyl)pyrrolidine-2-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 57097680
(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
[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 173254746
(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 (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C[C@H]1CCN(C(=O)[C@@H]2C[C@H](S)CN2C)C1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (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?
The InChIKey is QZLIOYHJTLZNFR-OYDLWJJNSA-N. The full InChI is InChI=1S/C28H33N7O9S/c1-31-15-23(45)12-24(31)25(36)32-11-10-20(13-32)14-33(28(38)44-17-19-4-8-22(9-5-19)35(41)42)26(29)30-27(37)43-16-18-2-6-21(7-3-18)34(39)40/h2-9,20,23-24,45H,10-17H2,1H3,(H2,29,30,37)/t20-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.68 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173304298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).