prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate

C53H82N8O18S2 — CID 25257886

IUPACprop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)N[C@@H](CCCCN(CCCN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCC=C
InChIInChI=1S/C53H82N8O18S2/c1-12-39-75-46(62)41(55-48(64)76-40-13-2)25-18-19-35-58(80(71,72)44-28-16-14-26-42(44)60(67)68)37-24-38-59(81(73,74)45-29-17-15-27-43(45)61(69)70)36-23-34-57(50(66)79-53(9,10)11)32-21-20-31-56(49(65)78-52(6,7)8)33-22-30-54-47(63)77-51(3,4)5/h12-17,26-29,41H,1-2,18-25,30-40H2,3-11H3,(H,54,63)(H,55,64)/t41-/m0/s1
InChIKeySEVCJLWLZVMROG-RWYGWLOXSA-N
MW1183.41 g/mol
LogP8.31
Rot. Bonds34

About prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate

prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate (PubChem CID 25257886) has the molecular formula C53H82N8O18S2 and a molecular weight of 1183.41 g/mol. Its IUPAC name is prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate
PubChem CID25257886
Molecular FormulaC53H82N8O18S2
Molecular Weight1183.41 g/mol
Exact Mass1182.52
IUPAC Nameprop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate
SMILESC=CCOC(=O)N[C@@H](CCCCN(CCCN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCC=C
InChIInChI=1S/C53H82N8O18S2/c1-12-39-75-46(62)41(55-48(64)76-40-13-2)25-18-19-35-58(80(71,72)44-28-16-14-26-42(44)60(67)68)37-24-38-59(81(73,74)45-29-17-15-27-43(45)61(69)70)36-23-34-57(50(66)79-53(9,10)11)32-21-20-31-56(49(65)78-52(6,7)8)33-22-30-54-47(63)77-51(3,4)5/h12-17,26-29,41H,1-2,18-25,30-40H2,3-11H3,(H,54,63)(H,55,64)/t41-/m0/s1
InChIKeySEVCJLWLZVMROG-RWYGWLOXSA-N
XLogP8.31
TPSA323.08 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.41
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate with MolForge

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Related Compounds

prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
tert-butyl N-[(2R)-4-[4-(1,3-dioxoisoindol-2-yl)butyl-(2-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 11599501
tert-butyl N-[4-[[(2S)-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 70492707
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 158278518
tert-butyl N-[4-[[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-(2-nitrophenyl)sulfonylamino]butyl]carbamate
CID 11549345
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]acetate
CID 11091954
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate?
The IUPAC name of prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate (CID 25257886) is prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate.
What is the SMILES notation for prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate?
The canonical SMILES for prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate is C=CCOC(=O)N[C@@H](CCCCN(CCCN(CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate?
The InChIKey is SEVCJLWLZVMROG-RWYGWLOXSA-N. The full InChI is InChI=1S/C53H82N8O18S2/c1-12-39-75-46(62)41(55-48(64)76-40-13-2)25-18-19-35-58(80(71,72)44-28-16-14-26-42(44)60(67)68)37-24-38-59(81(73,74)45-29-17-15-27-43(45)61(69)70)36-23-34-57(50(66)79-53(9,10)11)32-21-20-31-56(49(65)78-52(6,7)8)33-22-30-54-47(63)77-51(3,4)5/h12-17,26-29,41H,1-2,18-25,30-40H2,3-11H3,(H,54,63)(H,55,64)/t41-/m0/s1.
What are the key properties of prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate?
prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate has a molecular weight of 1183.41 g/mol, XLogP of 8.31, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl-(2-nitrophenyl)sulfonylamino]propyl-(2-nitrophenyl)sulfonylamino]-2-(prop-2-enoxycarbonylamino)hexanoate is sourced from PubChem (CID 25257886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).