[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C42H55N11O16 — CID 130458396

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NC(=O)OCCOCCN1C=C(CNC(=O)OCCOCCN2C(=O)C=CC2=O)NN1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H55N11O16/c1-27(2)36(48-41(60)67-23-21-64-18-16-51-25-30(49-50-51)24-45-40(59)66-22-20-65-19-17-52-34(54)13-14-35(52)55)38(57)47-33(4-3-15-44-39(43)58)37(56)46-29-7-5-28(6-8-29)26-68-42(61)69-32-11-9-31(10-12-32)53(62)63/h5-14,25,27,33,36,49-50H,3-4,15-24,26H2,1-2H3,(H,45,59)(H,46,56)(H,47,57)(H,48,60)(H3,43,44,58)/t33-,36-/m0/s1
InChIKeyKADFNLBKXMHLOZ-JUKUECOXSA-N
MW969.96 g/mol
LogP0.78
Rot. Bonds28

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 130458396) has the molecular formula C42H55N11O16 and a molecular weight of 969.96 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID130458396
Molecular FormulaC42H55N11O16
Molecular Weight969.96 g/mol
Exact Mass969.38
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NC(=O)OCCOCCN1C=C(CNC(=O)OCCOCCN2C(=O)C=CC2=O)NN1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H55N11O16/c1-27(2)36(48-41(60)67-23-21-64-18-16-51-25-30(49-50-51)24-45-40(59)66-22-20-65-19-17-52-34(54)13-14-35(52)55)38(57)47-33(4-3-15-44-39(43)58)37(56)46-29-7-5-28(6-8-29)26-68-42(61)69-32-11-9-31(10-12-32)53(62)63/h5-14,25,27,33,36,49-50H,3-4,15-24,26H2,1-2H3,(H,45,59)(H,46,56)(H,47,57)(H,48,60)(H3,43,44,58)/t33-,36-/m0/s1
InChIKeyKADFNLBKXMHLOZ-JUKUECOXSA-N
XLogP0.78
TPSA351.79 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.96
LogP ≤ 50.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118265178
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 176800025
[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)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 75412330
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;propane
CID 170596592
tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
CID 175647845
2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyliminoazanium
CID 167364069
[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-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157273647
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 166770909
[4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate
CID 130252129

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 130458396) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)OCCOCCN1C=C(CNC(=O)OCCOCCN2C(=O)C=CC2=O)NN1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is KADFNLBKXMHLOZ-JUKUECOXSA-N. The full InChI is InChI=1S/C42H55N11O16/c1-27(2)36(48-41(60)67-23-21-64-18-16-51-25-30(49-50-51)24-45-40(59)66-22-20-65-19-17-52-34(54)13-14-35(52)55)38(57)47-33(4-3-15-44-39(43)58)37(56)46-29-7-5-28(6-8-29)26-68-42(61)69-32-11-9-31(10-12-32)53(62)63/h5-14,25,27,33,36,49-50H,3-4,15-24,26H2,1-2H3,(H,45,59)(H,46,56)(H,47,57)(H,48,60)(H3,43,44,58)/t33-,36-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 969.96 g/mol, XLogP of 0.78, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[5-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]-1,2-dihydrotriazol-3-yl]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 130458396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).