[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate

C44H65N9O15 — CID 170120455

IUPAC[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate
SMILESCNCCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-n2ccnc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C
InChIInChI=1S/C44H65N9O15/c1-32(2)40(51-39(54)14-19-61-21-23-63-25-27-65-29-30-66-28-26-64-24-22-62-20-17-46-3)42(56)50-37(5-4-15-48-43(45)57)41(55)49-33-6-8-34(9-7-33)52-18-16-47-38(52)31-67-44(58)68-36-12-10-35(11-13-36)53(59)60/h6-13,16,18,32,37,40,46H,4-5,14-15,17,19-31H2,1-3H3,(H,49,55)(H,50,56)(H,51,54)(H3,45,48,57)/t37-,40?/m0/s1
InChIKeyOKKQATCQYJWRMB-KBTFQXLDSA-N
MW960.05 g/mol
LogP2.22
Rot. Bonds36

About [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate

[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate (PubChem CID 170120455) has the molecular formula C44H65N9O15 and a molecular weight of 960.05 g/mol. Its IUPAC name is [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate
PubChem CID170120455
Molecular FormulaC44H65N9O15
Molecular Weight960.05 g/mol
Exact Mass959.46
IUPAC Name[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate
SMILESCNCCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-n2ccnc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C
InChIInChI=1S/C44H65N9O15/c1-32(2)40(51-39(54)14-19-61-21-23-63-25-27-65-29-30-66-28-26-64-24-22-62-20-17-46-3)42(56)50-37(5-4-15-48-43(45)57)41(55)49-33-6-8-34(9-7-33)52-18-16-47-38(52)31-67-44(58)68-36-12-10-35(11-13-36)53(59)60/h6-13,16,18,32,37,40,46H,4-5,14-15,17,19-31H2,1-3H3,(H,49,55)(H,50,56)(H,51,54)(H3,45,48,57)/t37-,40?/m0/s1
InChIKeyOKKQATCQYJWRMB-KBTFQXLDSA-N
XLogP2.22
TPSA306.32 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.05
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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'}

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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
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-[[(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-[[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
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]phenyl]-5-(carbamoylamino)pentanamide
CID 169013535
[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)-3-methyl-2-[3-[2-[2-[2-[2-[[2-(3-methylidenecyclooctyl)oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 171825264
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 175468326
bis[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-(4-nitrophenyl)methyl] carbonate
CID 155391183
methyl (4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-oxopentanoate
CID 168877557
[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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate (CID 170120455) is [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate is CNCCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(-n2ccnc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.
What is the InChIKey of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate?
The InChIKey is OKKQATCQYJWRMB-KBTFQXLDSA-N. The full InChI is InChI=1S/C44H65N9O15/c1-32(2)40(51-39(54)14-19-61-21-23-63-25-27-65-29-30-66-28-26-64-24-22-62-20-17-46-3)42(56)50-37(5-4-15-48-43(45)57)41(55)49-33-6-8-34(9-7-33)52-18-16-47-38(52)31-67-44(58)68-36-12-10-35(11-13-36)53(59)60/h6-13,16,18,32,37,40,46H,4-5,14-15,17,19-31H2,1-3H3,(H,49,55)(H,50,56)(H,51,54)(H3,45,48,57)/t37-,40?/m0/s1.
What are the key properties of [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate?
[1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate has a molecular weight of 960.05 g/mol, XLogP of 2.22, 36 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]imidazol-2-yl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 170120455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).