tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate

C21H41N5O6 — CID 135331384

IUPACtert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC[C@@H](N)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H41N5O6/c1-19(2,3)30-16(27)24-14(22)12-10-11-13-23-15(25-17(28)31-20(4,5)6)26-18(29)32-21(7,8)9/h14H,10-13,22H2,1-9H3,(H,24,27)(H2,23,25,26,28,29)/t14-/m0/s1
InChIKeyRIUIGUPWMRVNCI-AWEZNQCLSA-N
MW459.59 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate

tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate (PubChem CID 135331384) has the molecular formula C21H41N5O6 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
PubChem CID135331384
Molecular FormulaC21H41N5O6
Molecular Weight459.59 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC[C@@H](N)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H41N5O6/c1-19(2,3)30-16(27)24-14(22)12-10-11-13-23-15(25-17(28)31-20(4,5)6)26-18(29)32-21(7,8)9/h14H,10-13,22H2,1-9H3,(H,24,27)(H2,23,25,26,28,29)/t14-/m0/s1
InChIKeyRIUIGUPWMRVNCI-AWEZNQCLSA-N
XLogP3.37
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate (CID 135331384) is tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC[C@@H](N)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
The InChIKey is RIUIGUPWMRVNCI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H41N5O6/c1-19(2,3)30-16(27)24-14(22)12-10-11-13-23-15(25-17(28)31-20(4,5)6)26-18(29)32-21(7,8)9/h14H,10-13,22H2,1-9H3,(H,24,27)(H2,23,25,26,28,29)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate?
tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-amino-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentyl]carbamate is sourced from PubChem (CID 135331384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).