tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate

C26H38N4O6 — CID 122396182

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate
SMILESC#CCCCN(C(=O)OC(C)(C)C)/C(=N/CCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O6/c1-8-9-13-18-30(24(33)36-26(5,6)7)21(29-23(32)35-25(2,3)4)27-16-17-28-22(31)34-19-20-14-11-10-12-15-20/h1,10-12,14-15H,9,13,16-19H2,2-7H3,(H,28,31)(H,27,29,32)
InChIKeyZGKWOBRVLLIQRV-UHFFFAOYSA-N
MW502.61 g/mol
LogP4.44
Rot. Bonds8

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate (PubChem CID 122396182) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate
PubChem CID122396182
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate
SMILESC#CCCCN(C(=O)OC(C)(C)C)/C(=N/CCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H38N4O6/c1-8-9-13-18-30(24(33)36-26(5,6)7)21(29-23(32)35-25(2,3)4)27-16-17-28-22(31)34-19-20-14-11-10-12-15-20/h1,10-12,14-15H,9,13,16-19H2,2-7H3,(H,28,31)(H,27,29,32)
InChIKeyZGKWOBRVLLIQRV-UHFFFAOYSA-N
XLogP4.44
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.44
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
CID 129232106
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl N-[2-amino-3-(phenylmethoxycarbonylamino)propyl]-N-propylcarbamate
CID 118230319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate (CID 122396182) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate is C#CCCCN(C(=O)OC(C)(C)C)/C(=N/CCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate?
The InChIKey is ZGKWOBRVLLIQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-8-9-13-18-30(24(33)36-26(5,6)7)21(29-23(32)35-25(2,3)4)27-16-17-28-22(31)34-19-20-14-11-10-12-15-20/h1,10-12,14-15H,9,13,16-19H2,2-7H3,(H,28,31)(H,27,29,32).
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate has a molecular weight of 502.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[2-(phenylmethoxycarbonylamino)ethyl]carbamimidoyl]-N-pent-4-ynylcarbamate is sourced from PubChem (CID 122396182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).