tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate

C30H56N4O7 — CID 176905115

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate
SMILESC=CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H56N4O7/c1-11-12-13-20-33(22-15-18-31-25(36)39-28(2,3)4)24(35)17-14-21-34(27(38)41-30(8,9)10)23-16-19-32-26(37)40-29(5,6)7/h11H,1,12-23H2,2-10H3,(H,31,36)(H,32,37)
InChIKeyLEVSLYVHTDOVGV-UHFFFAOYSA-N
MW584.80 g/mol
LogP5.63
Rot. Bonds16

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate (PubChem CID 176905115) has the molecular formula C30H56N4O7 and a molecular weight of 584.80 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate
PubChem CID176905115
Molecular FormulaC30H56N4O7
Molecular Weight584.80 g/mol
Exact Mass584.41
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate
SMILESC=CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H56N4O7/c1-11-12-13-20-33(22-15-18-31-25(36)39-28(2,3)4)24(35)17-14-21-34(27(38)41-30(8,9)10)23-16-19-32-26(37)40-29(5,6)7/h11H,1,12-23H2,2-10H3,(H,31,36)(H,32,37)
InChIKeyLEVSLYVHTDOVGV-UHFFFAOYSA-N
XLogP5.63
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 55.63
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-oct-7-enylazanium
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tert-butyl 2-((4Z,7Z,10Z,13Z,16Z,19Z)-N-methyldocosa-4,7,10,13,16,19-hexaenamido)ethylcarbamate
CID 86639146
tert-butyl 2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamidoethylcarbamate
CID 86657274
tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethyl]carbamate
CID 87384147
tert-butyl N-[2-(pent-4-enoylamino)ethyl]carbamate
CID 89839458
tert-butyl N-[2-[docosa-4,7,10,13,16,19-hexaenoyl(methyl)amino]ethyl]carbamate
CID 90756479
tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate
CID 90841131
tert-butyl N-[4-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]butyl]-N-[3-[3-aminopropyl-[(Z)-hept-4-enoyl]amino]propyl]carbamate
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tert-butyl N-[3-(pent-4-enoylamino)propyl]carbamate
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tert-butyl N-methyl-N-[4-(pent-4-enoylamino)butan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate (CID 176905115) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate is C=CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)CCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate?
The InChIKey is LEVSLYVHTDOVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N4O7/c1-11-12-13-20-33(22-15-18-31-25(36)39-28(2,3)4)24(35)17-14-21-34(27(38)41-30(8,9)10)23-16-19-32-26(37)40-29(5,6)7/h11H,1,12-23H2,2-10H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate has a molecular weight of 584.80 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-pent-4-enylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 176905115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).