[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C44H47N5O9 — CID 155721361

IUPAC[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=C1Cc2ccccc2CN(C(=O)CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)c2ccccc21
InChIInChI=1S/C44H47N5O9/c1-28(2)41(47-39(50)15-9-10-16-40(51)48-26-33-12-6-5-11-32(33)25-29(3)37-13-7-8-14-38(37)48)43(53)45-30(4)42(52)46-34-19-17-31(18-20-34)27-57-44(54)58-36-23-21-35(22-24-36)49(55)56/h5-8,11-14,17-24,28,30,41H,3,9-10,15-16,25-27H2,1-2,4H3,(H,45,53)(H,46,52)(H,47,50)/t30-,41-/m0/s1
InChIKeyFOLHHNBHMWRCBI-JFZQCQCWSA-N
MW789.89 g/mol
LogP7.26
Rot. Bonds15

About [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 155721361) has the molecular formula C44H47N5O9 and a molecular weight of 789.89 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID155721361
Molecular FormulaC44H47N5O9
Molecular Weight789.89 g/mol
Exact Mass789.34
IUPAC Name[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC=C1Cc2ccccc2CN(C(=O)CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)c2ccccc21
InChIInChI=1S/C44H47N5O9/c1-28(2)41(47-39(50)15-9-10-16-40(51)48-26-33-12-6-5-11-32(33)25-29(3)37-13-7-8-14-38(37)48)43(53)45-30(4)42(52)46-34-19-17-31(18-20-34)27-57-44(54)58-36-23-21-35(22-24-36)49(55)56/h5-8,11-14,17-24,28,30,41H,3,9-10,15-16,25-27H2,1-2,4H3,(H,45,53)(H,46,52)(H,47,50)/t30-,41-/m0/s1
InChIKeyFOLHHNBHMWRCBI-JFZQCQCWSA-N
XLogP7.26
TPSA186.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.89
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 155721363
[4-[[(2S)-2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 167265373
[4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163656101
[4-[[(2S)-2-[[(2R)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 146026097
1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 131981793
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 172946341
[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 167313097
[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 156509792
(4-nitrophenyl) [4-[[(2S)-2-[[(2S)-4-oxo-6-(3-oxobutoxy)-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl carbonate
CID 159044777
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154578402
[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118509337

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 155721361) is [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is C=C1Cc2ccccc2CN(C(=O)CCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)C(C)C)c2ccccc21.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is FOLHHNBHMWRCBI-JFZQCQCWSA-N. The full InChI is InChI=1S/C44H47N5O9/c1-28(2)41(47-39(50)15-9-10-16-40(51)48-26-33-12-6-5-11-32(33)25-29(3)37-13-7-8-14-38(37)48)43(53)45-30(4)42(52)46-34-19-17-31(18-20-34)27-57-44(54)58-36-23-21-35(22-24-36)49(55)56/h5-8,11-14,17-24,28,30,41H,3,9-10,15-16,25-27H2,1-2,4H3,(H,45,53)(H,46,52)(H,47,50)/t30-,41-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 789.89 g/mol, XLogP of 7.26, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 155721361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).