tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate

C20H40N4O3 — CID 160746764

IUPACtert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate
SMILESCCCCCCCCNC(=O)[C@@H](N)CCC/N=C(\C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N4O3/c1-6-7-8-9-10-11-14-23-18(25)17(21)13-12-15-22-16(2)24-19(26)27-20(3,4)5/h17H,6-15,21H2,1-5H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyRWHCECSUWMHMBW-KRWDZBQOSA-N
MW384.57 g/mol
LogP3.51
Rot. Bonds12

About tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate

tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate (PubChem CID 160746764) has the molecular formula C20H40N4O3 and a molecular weight of 384.57 g/mol. Its IUPAC name is tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate
PubChem CID160746764
Molecular FormulaC20H40N4O3
Molecular Weight384.57 g/mol
Exact Mass384.31
IUPAC Nametert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate
SMILESCCCCCCCCNC(=O)[C@@H](N)CCC/N=C(\C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H40N4O3/c1-6-7-8-9-10-11-14-23-18(25)17(21)13-12-15-22-16(2)24-19(26)27-20(3,4)5/h17H,6-15,21H2,1-5H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
InChIKeyRWHCECSUWMHMBW-KRWDZBQOSA-N
XLogP3.51
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[N'-[(4S)-4-amino-5-(dodecylamino)-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 135364247
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
tert-butyl N-nonylcarbamate;ethane
CID 168941348
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
tert-butyl N-[5-amino-6-[[1-[[1-[6-(dodecanoylamino)hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 166082007
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate (CID 160746764) is tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate is CCCCCCCCNC(=O)[C@@H](N)CCC/N=C(\C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate?
The InChIKey is RWHCECSUWMHMBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H40N4O3/c1-6-7-8-9-10-11-14-23-18(25)17(21)13-12-15-22-16(2)24-19(26)27-20(3,4)5/h17H,6-15,21H2,1-5H3,(H,23,25)(H,22,24,26)/t17-/m0/s1.
What are the key properties of tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate?
tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate has a molecular weight of 384.57 g/mol, XLogP of 3.51, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(4S)-4-amino-5-(octylamino)-5-oxopentyl]-C-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 160746764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).