2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide

C47H58N8O12 — CID 6712906

IUPAC2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide
SMILESCC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C
InChIInChI=1S/C47H58N8O12/c1-25(2)38(54-44(62)26(3)66-41-39(50-27(4)57)47(67-35(23-56)40(41)60)65-24-28-11-6-5-7-12-28)45(63)53-34(42(48)61)18-19-36(58)49-20-10-15-37(59)51-30-16-17-33-29(21-30)22-55-43(52-33)31-13-8-9-14-32(31)46(55)64/h5-9,11-14,16-17,21,25-26,34-35,38-41,47,56,60H,10,15,18-20,22-24H2,1-4H3,(H2,48,61)(H,49,58)(H,50,57)(H,51,59)(H,53,63)(H,54,62)
InChIKeyANGLYMSGPVXRBY-UHFFFAOYSA-N
MW927.02 g/mol
LogP1.03
Rot. Bonds21

About 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide

2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide (PubChem CID 6712906) has the molecular formula C47H58N8O12 and a molecular weight of 927.02 g/mol. Its IUPAC name is 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide.

Molecular Properties

Compound Name2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide
PubChem CID6712906
Molecular FormulaC47H58N8O12
Molecular Weight927.02 g/mol
Exact Mass926.42
IUPAC Name2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide
SMILESCC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C
InChIInChI=1S/C47H58N8O12/c1-25(2)38(54-44(62)26(3)66-41-39(50-27(4)57)47(67-35(23-56)40(41)60)65-24-28-11-6-5-7-12-28)45(63)53-34(42(48)61)18-19-36(58)49-20-10-15-37(59)51-30-16-17-33-29(21-30)22-55-43(52-33)31-13-8-9-14-32(31)46(55)64/h5-9,11-14,16-17,21,25-26,34-35,38-41,47,56,60H,10,15,18-20,22-24H2,1-4H3,(H2,48,61)(H,49,58)(H,50,57)(H,51,59)(H,53,63)(H,54,62)
InChIKeyANGLYMSGPVXRBY-UHFFFAOYSA-N
XLogP1.03
TPSA289.41 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.02
LogP ≤ 51.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide?
The IUPAC name of 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide (CID 6712906) is 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide.
What is the SMILES notation for 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide?
The canonical SMILES for 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide is CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)NC(C(=O)NC(CCC(=O)NCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O)C(C)C.
What is the InChIKey of 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide?
The InChIKey is ANGLYMSGPVXRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N8O12/c1-25(2)38(54-44(62)26(3)66-41-39(50-27(4)57)47(67-35(23-56)40(41)60)65-24-28-11-6-5-7-12-28)45(63)53-34(42(48)61)18-19-36(58)49-20-10-15-37(59)51-30-16-17-33-29(21-30)22-55-43(52-33)31-13-8-9-14-32(31)46(55)64/h5-9,11-14,16-17,21,25-26,34-35,38-41,47,56,60H,10,15,18-20,22-24H2,1-4H3,(H2,48,61)(H,49,58)(H,50,57)(H,51,59)(H,53,63)(H,54,62).
What are the key properties of 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide?
2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide has a molecular weight of 927.02 g/mol, XLogP of 1.03, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide is sourced from PubChem (CID 6712906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).