[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C26H26F3N7O11 — CID 173254746

IUPAC[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N[C@H]1CCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C26H26F3N7O11/c1-15(21(37)31-18-10-11-33(12-18)47-22(38)26(27,28)29)34(25(40)46-14-17-4-8-20(9-5-17)36(43)44)23(30)32-24(39)45-13-16-2-6-19(7-3-16)35(41)42/h2-9,15,18H,10-14H2,1H3,(H,31,37)(H2,30,32,39)/t15-,18-/m0/s1
InChIKeyFHVLCGDZCYUAOZ-YJBOKZPZSA-N
MW669.53 g/mol
LogP2.90
Rot. Bonds10

About [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 173254746) has the molecular formula C26H26F3N7O11 and a molecular weight of 669.53 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID173254746
Molecular FormulaC26H26F3N7O11
Molecular Weight669.53 g/mol
Exact Mass669.16
IUPAC Name[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N[C@H]1CCN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C26H26F3N7O11/c1-15(21(37)31-18-10-11-33(12-18)47-22(38)26(27,28)29)34(25(40)46-14-17-4-8-20(9-5-17)36(43)44)23(30)32-24(39)45-13-16-2-6-19(7-3-16)35(41)42/h2-9,15,18H,10-14H2,1H3,(H,31,37)(H2,30,32,39)/t15-,18-/m0/s1
InChIKeyFHVLCGDZCYUAOZ-YJBOKZPZSA-N
XLogP2.90
TPSA236.64 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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

(4-nitrophenyl)methyl (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 70100332
(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
(4-nitrophenyl)methyl N-(1-prop-2-enylpyrrolidin-3-yl)carbamate
CID 67733624
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699736
(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-[methyl-[2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]acetyl]amino]pyrrolidine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 173254424
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
(4-nitrophenyl)methyl N-[N'-[4-(azetidin-3-ylamino)-2-hydroxy-4-oxobutyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699886
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate
CID 18699737
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 173254746) is [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate is [H]/N=C(\NC(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)N[C@H]1CCN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is FHVLCGDZCYUAOZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C26H26F3N7O11/c1-15(21(37)31-18-10-11-33(12-18)47-22(38)26(27,28)29)34(25(40)46-14-17-4-8-20(9-5-17)36(43)44)23(30)32-24(39)45-13-16-2-6-19(7-3-16)35(41)42/h2-9,15,18H,10-14H2,1H3,(H,31,37)(H2,30,32,39)/t15-,18-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 669.53 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-nitrophenyl)methoxycarbonyl-[N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]amino]propanoyl]amino]pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173254746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).