[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate

C68H78N12O15 — CID 88946309

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCNC(=O)CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C68H78N12O15/c1-42(2)60(74-54(81)15-4-3-5-29-78-56(83)24-25-57(78)84)62(86)73-51(14-8-26-71-67(69)91)61(85)72-44-18-16-43(17-19-44)41-95-68(92)77(30-31-79-63(87)47-12-6-10-45-52(75-32-36-93-37-33-75)22-20-49(58(45)47)64(79)88)28-9-27-70-55(82)40-80-65(89)48-13-7-11-46-53(76-34-38-94-39-35-76)23-21-50(59(46)48)66(80)90/h6-7,10-13,16-25,42,51,60H,3-5,8-9,14-15,26-41H2,1-2H3,(H,70,82)(H,72,85)(H,73,86)(H,74,81)(H3,69,71,91)/t51-,60?/m0/s1
InChIKeyUWZLHBMFLCQIHS-LIVUASSASA-N
MW1303.44 g/mol
LogP4.20
Rot. Bonds29

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate (PubChem CID 88946309) has the molecular formula C68H78N12O15 and a molecular weight of 1303.44 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
PubChem CID88946309
Molecular FormulaC68H78N12O15
Molecular Weight1303.44 g/mol
Exact Mass1302.57
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCNC(=O)CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C68H78N12O15/c1-42(2)60(74-54(81)15-4-3-5-29-78-56(83)24-25-57(78)84)62(86)73-51(14-8-26-71-67(69)91)61(85)72-44-18-16-43(17-19-44)41-95-68(92)77(30-31-79-63(87)47-12-6-10-45-52(75-32-36-93-37-33-75)22-20-49(58(45)47)64(79)88)28-9-27-70-55(82)40-80-65(89)48-13-7-11-46-53(76-34-38-94-39-35-76)23-21-50(59(46)48)66(80)90/h6-7,10-13,16-25,42,51,60H,3-5,8-9,14-15,26-41H2,1-2H3,(H,70,82)(H,72,85)(H,73,86)(H,74,81)(H3,69,71,91)/t51-,60?/m0/s1
InChIKeyUWZLHBMFLCQIHS-LIVUASSASA-N
XLogP4.20
TPSA338.14 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.44
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate with MolForge

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Related Compounds

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate
CID 58690391
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]ethyl]-N-[3-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 88946145
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
CID 58690345
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 138650332
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 121390395
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 122472539
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl formate
CID 90230819

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate (CID 88946309) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCNC(=O)CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)CCN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate?
The InChIKey is UWZLHBMFLCQIHS-LIVUASSASA-N. The full InChI is InChI=1S/C68H78N12O15/c1-42(2)60(74-54(81)15-4-3-5-29-78-56(83)24-25-57(78)84)62(86)73-51(14-8-26-71-67(69)91)61(85)72-44-18-16-43(17-19-44)41-95-68(92)77(30-31-79-63(87)47-12-6-10-45-52(75-32-36-93-37-33-75)22-20-49(58(45)47)64(79)88)28-9-27-70-55(82)40-80-65(89)48-13-7-11-46-53(76-34-38-94-39-35-76)23-21-50(59(46)48)66(80)90/h6-7,10-13,16-25,42,51,60H,3-5,8-9,14-15,26-41H2,1-2H3,(H,70,82)(H,72,85)(H,73,86)(H,74,81)(H3,69,71,91)/t51-,60?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate?
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate has a molecular weight of 1303.44 g/mol, XLogP of 4.20, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 88946309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).