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

C21H40N4O7 — CID 135325014

IUPACtert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC[C@H](O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O7/c1-19(2,3)30-16(27)23-14(26)12-10-11-13-22-15(24-17(28)31-20(4,5)6)25-18(29)32-21(7,8)9/h14,26H,10-13H2,1-9H3,(H,23,27)(H2,22,24,25,28,29)/t14-/m0/s1
InChIKeyVTTOJSSZRKQVGG-AWEZNQCLSA-N
MW460.57 g/mol
LogP3.41
Rot. Bonds6

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

tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate (PubChem CID 135325014) has the molecular formula C21H40N4O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
PubChem CID135325014
Molecular FormulaC21H40N4O7
Molecular Weight460.57 g/mol
Exact Mass460.29
IUPAC Nametert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCC[C@H](O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O7/c1-19(2,3)30-16(27)23-14(26)12-10-11-13-22-15(24-17(28)31-20(4,5)6)25-18(29)32-21(7,8)9/h14,26H,10-13H2,1-9H3,(H,23,27)(H2,22,24,25,28,29)/t14-/m0/s1
InChIKeyVTTOJSSZRKQVGG-AWEZNQCLSA-N
XLogP3.41
TPSA147.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.41
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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Related Compounds

(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413
(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 157408081
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
CID 155326284
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
tert-butyl N-[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]carbamate
CID 134214298
5-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174389301
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate (CID 135325014) is tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCC[C@H](O)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate?
The InChIKey is VTTOJSSZRKQVGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H40N4O7/c1-19(2,3)30-16(27)23-14(26)12-10-11-13-22-15(24-17(28)31-20(4,5)6)25-18(29)32-21(7,8)9/h14,26H,10-13H2,1-9H3,(H,23,27)(H2,22,24,25,28,29)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate?
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate has a molecular weight of 460.57 g/mol, XLogP of 3.41, 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)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate is sourced from PubChem (CID 135325014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).