tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate

C23H44N4O6 — CID 155326284

IUPACtert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
SMILESCC(C)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44N4O6/c1-15(2)16(25-18(28)31-21(3,4)5)13-12-14-24-17(26-19(29)32-22(6,7)8)27-20(30)33-23(9,10)11/h15-16H,12-14H2,1-11H3,(H,25,28)(H2,24,26,27,29,30)/t16-/m0/s1
InChIKeyAHWIRECUXOAIFM-INIZCTEOSA-N
MW472.63 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate

tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate (PubChem CID 155326284) has the molecular formula C23H44N4O6 and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
PubChem CID155326284
Molecular FormulaC23H44N4O6
Molecular Weight472.63 g/mol
Exact Mass472.33
IUPAC Nametert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate
SMILESCC(C)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H44N4O6/c1-15(2)16(25-18(28)31-21(3,4)5)13-12-14-24-17(26-19(29)32-22(6,7)8)27-20(30)33-23(9,10)11/h15-16H,12-14H2,1-11H3,(H,25,28)(H2,24,26,27,29,30)/t16-/m0/s1
InChIKeyAHWIRECUXOAIFM-INIZCTEOSA-N
XLogP4.72
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.72
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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Related Compounds

tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134235361
tert-butyl N-[(1S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-hydroxypentyl]carbamate
CID 135325014
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
(2S)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 157408081
(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]butanethioic S-acid
CID 57040909
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
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'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate (CID 155326284) is tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate is CC(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-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate?
The InChIKey is AHWIRECUXOAIFM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H44N4O6/c1-15(2)16(25-18(28)31-21(3,4)5)13-12-14-24-17(26-19(29)32-22(6,7)8)27-20(30)33-23(9,10)11/h15-16H,12-14H2,1-11H3,(H,25,28)(H2,24,26,27,29,30)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate?
tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate has a molecular weight of 472.63 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-methylhexan-3-yl]carbamate is sourced from PubChem (CID 155326284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).