tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

C33H45N5O5 — CID 18404889

IUPACtert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCc1cc(N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H45N5O5/c1-21(2)38(28(39)20-36-30(40)42-32(5,6)7)27-19-22(3)25(18-23(27)4)12-11-17-35-26-15-13-24(14-16-26)29(34)37-31(41)43-33(8,9)10/h13-16,18-19,21,35H,17,20H2,1-10H3,(H,36,40)(H2,34,37,41)
InChIKeyHJNPDOVOBZJNQY-UHFFFAOYSA-N
MW591.75 g/mol
LogP5.67
Rot. Bonds7

About tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate

tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (PubChem CID 18404889) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
PubChem CID18404889
Molecular FormulaC33H45N5O5
Molecular Weight591.75 g/mol
Exact Mass591.34
IUPAC Nametert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
SMILESCc1cc(N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H45N5O5/c1-21(2)38(28(39)20-36-30(40)42-32(5,6)7)27-19-22(3)25(18-23(27)4)12-11-17-35-26-15-13-24(14-16-26)29(34)37-31(41)43-33(8,9)10/h13-16,18-19,21,35H,17,20H2,1-10H3,(H,36,40)(H2,34,37,41)
InChIKeyHJNPDOVOBZJNQY-UHFFFAOYSA-N
XLogP5.67
TPSA135.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate (CID 18404889) is tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is Cc1cc(N(C(=O)CNC(=O)OC(C)(C)C)C(C)C)c(C)cc1C#CCNc1ccc(/C(N)=N\C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
The InChIKey is HJNPDOVOBZJNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-21(2)38(28(39)20-36-30(40)42-32(5,6)7)27-19-22(3)25(18-23(27)4)12-11-17-35-26-15-13-24(14-16-26)29(34)37-31(41)43-33(8,9)10/h13-16,18-19,21,35H,17,20H2,1-10H3,(H,36,40)(H2,34,37,41).
What are the key properties of tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate?
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate has a molecular weight of 591.75 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 18404889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).