tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate

C21H40N4O6 — CID 134372671

IUPACtert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate
SMILESC[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O6/c1-14(23-16(26)29-19(2,3)4)12-11-13-22-15(24-17(27)30-20(5,6)7)25-18(28)31-21(8,9)10/h14H,11-13H2,1-10H3,(H,23,26)(H2,22,24,25,27,28)/t14-/m1/s1
InChIKeyKVZLZHWXHXMBDU-CQSZACIVSA-N
MW444.57 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate (PubChem CID 134372671) has the molecular formula C21H40N4O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate
PubChem CID134372671
Molecular FormulaC21H40N4O6
Molecular Weight444.57 g/mol
Exact Mass444.29
IUPAC Nametert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate
SMILESC[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O6/c1-14(23-16(26)29-19(2,3)4)12-11-13-22-15(24-17(27)30-20(5,6)7)25-18(28)31-21(8,9)10/h14H,11-13H2,1-10H3,(H,23,26)(H2,22,24,25,27,28)/t14-/m1/s1
InChIKeyKVZLZHWXHXMBDU-CQSZACIVSA-N
XLogP4.09
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate (CID 134372671) is tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate is C[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate?
The InChIKey is KVZLZHWXHXMBDU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H40N4O6/c1-14(23-16(26)29-19(2,3)4)12-11-13-22-15(24-17(27)30-20(5,6)7)25-18(28)31-21(8,9)10/h14H,11-13H2,1-10H3,(H,23,26)(H2,22,24,25,27,28)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate has a molecular weight of 444.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentan-2-yl]carbamate is sourced from PubChem (CID 134372671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).