[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

C60H66N10O12 — CID 58690345

IUPAC[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
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C60H66N10O12/c1-37(2)52(66-47(71)21-4-3-5-32-68-48(72)26-27-49(68)73)54(75)65-46(20-10-29-63-59(61)80)53(74)64-41-24-22-38(23-25-41)36-82-60(81)67(34-35-70-57(78)44-18-8-14-40-15-9-19-45(51(40)44)58(70)79)31-11-28-62-30-33-69-55(76)42-16-6-12-39-13-7-17-43(50(39)42)56(69)77/h6-9,12-19,22-27,37,46,52,62H,3-5,10-11,20-21,28-36H2,1-2H3,(H,64,74)(H,65,75)(H,66,71)(H3,61,63,80)/t46-,52-/m0/s1
InChIKeyGESIJAHZKGNXCJ-ZSXPQNSQSA-N
MW1119.25 g/mol
LogP5.00
Rot. Bonds28

About [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

[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 (PubChem CID 58690345) has the molecular formula C60H66N10O12 and a molecular weight of 1119.25 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58690345
Molecular FormulaC60H66N10O12
Molecular Weight1119.25 g/mol
Exact Mass1118.49
IUPAC Name[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
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C60H66N10O12/c1-37(2)52(66-47(71)21-4-3-5-32-68-48(72)26-27-49(68)73)54(75)65-46(20-10-29-63-59(61)80)53(74)64-41-24-22-38(23-25-41)36-82-60(81)67(34-35-70-57(78)44-18-8-14-40-15-9-19-45(51(40)44)58(70)79)31-11-28-62-30-33-69-55(76)42-16-6-12-39-13-7-17-43(50(39)42)56(69)77/h6-9,12-19,22-27,37,46,52,62H,3-5,10-11,20-21,28-36H2,1-2H3,(H,64,74)(H,65,75)(H,66,71)(H3,61,63,80)/t46-,52-/m0/s1
InChIKeyGESIJAHZKGNXCJ-ZSXPQNSQSA-N
XLogP5.00
TPSA296.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.25
LogP ≤ 55.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-[[(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 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-[[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
[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-[[(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-[[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
[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-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
N-[1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 145294919
2-(4-phenylphenyl)propan-2-yl N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126698491
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166671241

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(CCCNCCN2C(=O)c3cccc4cccc(c34)C2=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is GESIJAHZKGNXCJ-ZSXPQNSQSA-N. The full InChI is InChI=1S/C60H66N10O12/c1-37(2)52(66-47(71)21-4-3-5-32-68-48(72)26-27-49(68)73)54(75)65-46(20-10-29-63-59(61)80)53(74)64-41-24-22-38(23-25-41)36-82-60(81)67(34-35-70-57(78)44-18-8-14-40-15-9-19-45(51(40)44)58(70)79)31-11-28-62-30-33-69-55(76)42-16-6-12-39-13-7-17-43(50(39)42)56(69)77/h6-9,12-19,22-27,37,46,52,62H,3-5,10-11,20-21,28-36H2,1-2H3,(H,64,74)(H,65,75)(H,66,71)(H3,61,63,80)/t46-,52-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1119.25 g/mol, XLogP of 5.00, 28 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58690345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).