[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C34H58N4O6 — CID 146328370

IUPAC[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCCCCOCC(CN1CC1C)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(COCCCC)CN2CC2C)c1
InChIInChI=1S/C34H58N4O6/c1-9-11-16-41-23-29(21-37-19-25(37)3)43-31(39)35-33(5,6)27-14-13-15-28(18-27)34(7,8)36-32(40)44-30(22-38-20-26(38)4)24-42-17-12-10-2/h13-15,18,25-26,29-30H,9-12,16-17,19-24H2,1-8H3,(H,35,39)(H,36,40)
InChIKeyPKEVNIMVUMHVSL-UHFFFAOYSA-N
MW618.86 g/mol
LogP5.39
Rot. Bonds20

About [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 146328370) has the molecular formula C34H58N4O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
PubChem CID146328370
Molecular FormulaC34H58N4O6
Molecular Weight618.86 g/mol
Exact Mass618.44
IUPAC Name[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCCCCOCC(CN1CC1C)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(COCCCC)CN2CC2C)c1
InChIInChI=1S/C34H58N4O6/c1-9-11-16-41-23-29(21-37-19-25(37)3)43-31(39)35-33(5,6)27-14-13-15-28(18-27)34(7,8)36-32(40)44-30(22-38-20-26(38)4)24-42-17-12-10-2/h13-15,18,25-26,29-30H,9-12,16-17,19-24H2,1-8H3,(H,35,39)(H,36,40)
InChIKeyPKEVNIMVUMHVSL-UHFFFAOYSA-N
XLogP5.39
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 146328370) is [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is CCCCOCC(CN1CC1C)OC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OC(COCCCC)CN2CC2C)c1.
What is the InChIKey of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is PKEVNIMVUMHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4O6/c1-9-11-16-41-23-29(21-37-19-25(37)3)43-31(39)35-33(5,6)27-14-13-15-28(18-27)34(7,8)36-32(40)44-30(22-38-20-26(38)4)24-42-17-12-10-2/h13-15,18,25-26,29-30H,9-12,16-17,19-24H2,1-8H3,(H,35,39)(H,36,40).
What are the key properties of [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 618.86 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[2-[3-[2-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 146328370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).