(4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate

C31H45N9O11S — CID 135513420

IUPAC(4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESCc1cccc(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCN(CCOCCOCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C31H45N9O11S/c1-24-4-2-5-27(22-24)52(47,48)36-28(6-3-11-33-30(32)35-40(45)46)29(41)38-15-13-37(14-16-38)17-19-50-21-20-49-18-12-34-31(42)51-23-25-7-9-26(10-8-25)39(43)44/h2,4-5,7-10,22,28,36H,3,6,11-21,23H2,1H3,(H,34,42)(H3,32,33,35)/t28-/m0/s1
InChIKeyLLGXQFHVJPOZQF-NDEPHWFRSA-N
MW751.82 g/mol
LogP0.53
Rot. Bonds21

About (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate

(4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 135513420) has the molecular formula C31H45N9O11S and a molecular weight of 751.82 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
PubChem CID135513420
Molecular FormulaC31H45N9O11S
Molecular Weight751.82 g/mol
Exact Mass751.30
IUPAC Name(4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
SMILESCc1cccc(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCN(CCOCCOCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C31H45N9O11S/c1-24-4-2-5-27(22-24)52(47,48)36-28(6-3-11-33-30(32)35-40(45)46)29(41)38-15-13-37(14-16-38)17-19-50-21-20-49-18-12-34-31(42)51-23-25-7-9-26(10-8-25)39(43)44/h2,4-5,7-10,22,28,36H,3,6,11-21,23H2,1H3,(H,34,42)(H3,32,33,35)/t28-/m0/s1
InChIKeyLLGXQFHVJPOZQF-NDEPHWFRSA-N
XLogP0.53
TPSA263.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.82
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate
CID 135513417
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
CID 11679070
2-[1-[(2S)-2-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperidin-4-yl]ethyl 2,2-dimethylpropanoate
CID 135480418
ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
CID 135531362
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
CID 70086984
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
(4-nitrophenyl)methyl (2S,4S)-4-benzoylsulfanyl-2-[4-[(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 139627179
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate (CID 135513420) is (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate is Cc1cccc(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCN(CCOCCOCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is LLGXQFHVJPOZQF-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H45N9O11S/c1-24-4-2-5-27(22-24)52(47,48)36-28(6-3-11-33-30(32)35-40(45)46)29(41)38-15-13-37(14-16-38)17-19-50-21-20-49-18-12-34-31(42)51-23-25-7-9-26(10-8-25)39(43)44/h2,4-5,7-10,22,28,36H,3,6,11-21,23H2,1H3,(H,34,42)(H3,32,33,35)/t28-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate?
(4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 751.82 g/mol, XLogP of 0.53, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 135513420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).