(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate

C37H55N9O10S — CID 135513417

IUPAC(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate
SMILESCc1cccc(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCN(C(=O)CCCCCCCCCCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C37H55N9O10S/c1-29-13-11-14-32(27-29)57(54,55)42-33(15-12-22-39-36(38)41-46(52)53)35(48)44-25-23-43(24-26-44)34(47)16-9-7-5-3-2-4-6-8-10-21-40-37(49)56-28-30-17-19-31(20-18-30)45(50)51/h11,13-14,17-20,27,33,42H,2-10,12,15-16,21-26,28H2,1H3,(H,40,49)(H3,38,39,41)/t33-/m0/s1
InChIKeyZEAMSRBUJYWHLG-XIFFEERXSA-N
MW817.97 g/mol
LogP3.92
Rot. Bonds24

About (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate

(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate (PubChem CID 135513417) has the molecular formula C37H55N9O10S and a molecular weight of 817.97 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate
PubChem CID135513417
Molecular FormulaC37H55N9O10S
Molecular Weight817.97 g/mol
Exact Mass817.38
IUPAC Name(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate
SMILESCc1cccc(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCN(C(=O)CCCCCCCCCCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C37H55N9O10S/c1-29-13-11-14-32(27-29)57(54,55)42-33(15-12-22-39-36(38)41-46(52)53)35(48)44-25-23-43(24-26-44)34(47)16-9-7-5-3-2-4-6-8-10-21-40-37(49)56-28-30-17-19-31(20-18-30)45(50)51/h11,13-14,17-20,27,33,42H,2-10,12,15-16,21-26,28H2,1H3,(H,40,49)(H3,38,39,41)/t33-/m0/s1
InChIKeyZEAMSRBUJYWHLG-XIFFEERXSA-N
XLogP3.92
TPSA261.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500817.97
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[2-[2-[2-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 135513420
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
CID 11679070
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
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
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(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
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856
benzyl 2-[[1-[1-[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 173477732
(2R)-2-[(3-methylphenyl)sulfonylamino]pentanedioate
CID 2422442
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate?
The IUPAC name of (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) is (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate is Cc1cccc(S(=O)(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)N2CCN(C(=O)CCCCCCCCCCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate?
The InChIKey is ZEAMSRBUJYWHLG-XIFFEERXSA-N. The full InChI is InChI=1S/C37H55N9O10S/c1-29-13-11-14-32(27-29)57(54,55)42-33(15-12-22-39-36(38)41-46(52)53)35(48)44-25-23-43(24-26-44)34(47)16-9-7-5-3-2-4-6-8-10-21-40-37(49)56-28-30-17-19-31(20-18-30)45(50)51/h11,13-14,17-20,27,33,42H,2-10,12,15-16,21-26,28H2,1H3,(H,40,49)(H3,38,39,41)/t33-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate?
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate has a molecular weight of 817.97 g/mol, XLogP of 3.92, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-[(3-methylphenyl)sulfonylamino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]piperazin-1-yl]-12-oxododecyl]carbamate is sourced from PubChem (CID 135513417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).