[2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

C44H49N5O9 — CID 130252907

IUPAC[2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCC(C#CN)OC(=O)Nc1cccc(Cc2cccc(NC(=O)OC(C)(C)COC(C)(C)C(=O)Nc3cccc(Cc4cccc(NC(=O)OCC5CO5)c4)c3)c2)c1
InChIInChI=1S/C44H49N5O9/c1-29(18-19-45)57-41(52)48-36-16-8-12-32(24-36)21-33-13-9-17-37(25-33)49-42(53)58-43(2,3)28-56-44(4,5)39(50)46-34-14-6-10-30(22-34)20-31-11-7-15-35(23-31)47-40(51)55-27-38-26-54-38/h6-17,22-25,29,38H,20-21,26-28,45H2,1-5H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyBFCFMOCRBDUIPA-UHFFFAOYSA-N
MW791.90 g/mol
LogP7.43
Rot. Bonds16

About [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

[2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 130252907) has the molecular formula C44H49N5O9 and a molecular weight of 791.90 g/mol. Its IUPAC name is [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID130252907
Molecular FormulaC44H49N5O9
Molecular Weight791.90 g/mol
Exact Mass791.35
IUPAC Name[2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCC(C#CN)OC(=O)Nc1cccc(Cc2cccc(NC(=O)OC(C)(C)COC(C)(C)C(=O)Nc3cccc(Cc4cccc(NC(=O)OCC5CO5)c4)c3)c2)c1
InChIInChI=1S/C44H49N5O9/c1-29(18-19-45)57-41(52)48-36-16-8-12-32(24-36)21-33-13-9-17-37(25-33)49-42(53)58-43(2,3)28-56-44(4,5)39(50)46-34-14-6-10-30(22-34)20-31-11-7-15-35(23-31)47-40(51)55-27-38-26-54-38/h6-17,22-25,29,38H,20-21,26-28,45H2,1-5H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyBFCFMOCRBDUIPA-UHFFFAOYSA-N
XLogP7.43
TPSA191.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.90
LogP ≤ 57.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 130252907) is [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is CC(C#CN)OC(=O)Nc1cccc(Cc2cccc(NC(=O)OC(C)(C)COC(C)(C)C(=O)Nc3cccc(Cc4cccc(NC(=O)OCC5CO5)c4)c3)c2)c1.
What is the InChIKey of [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is BFCFMOCRBDUIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O9/c1-29(18-19-45)57-41(52)48-36-16-8-12-32(24-36)21-33-13-9-17-37(25-33)49-42(53)58-43(2,3)28-56-44(4,5)39(50)46-34-14-6-10-30(22-34)20-31-11-7-15-35(23-31)47-40(51)55-27-38-26-54-38/h6-17,22-25,29,38H,20-21,26-28,45H2,1-5H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53).
What are the key properties of [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
[2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 791.90 g/mol, XLogP of 7.43, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[2-methyl-1-[3-[[3-(oxiran-2-ylmethoxycarbonylamino)phenyl]methyl]anilino]-1-oxopropan-2-yl]oxypropan-2-yl] N-[3-[[3-(4-aminobut-3-yn-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 130252907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).