tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C37H74N6O9Si — CID 173372463

IUPACtert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCCC(=O)NC(O[Si](C)(C)C(C)(C)C)C(=O)NCCCCNCCC(OCC)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C37H74N6O9Si/c1-14-48-29(49-15-2)23-26-39-24-19-20-25-40-30(45)31(52-53(12,13)37(9,10)11)41-28(44)22-18-16-17-21-27-43(34(47)51-36(6,7)8)32(38)42-33(46)50-35(3,4)5/h29,31,39H,14-27H2,1-13H3,(H,40,45)(H,41,44)(H2,38,42,46)
InChIKeyHNHNPTZPGTZKMT-UHFFFAOYSA-N
MW775.12 g/mol
LogP6.37
Rot. Bonds23

About tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 173372463) has the molecular formula C37H74N6O9Si and a molecular weight of 775.12 g/mol. Its IUPAC name is tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID173372463
Molecular FormulaC37H74N6O9Si
Molecular Weight775.12 g/mol
Exact Mass774.53
IUPAC Nametert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCCC(=O)NC(O[Si](C)(C)C(C)(C)C)C(=O)NCCCCNCCC(OCC)OCC)C(=O)OC(C)(C)C
InChIInChI=1S/C37H74N6O9Si/c1-14-48-29(49-15-2)23-26-39-24-19-20-25-40-30(45)31(52-53(12,13)37(9,10)11)41-28(44)22-18-16-17-21-27-43(34(47)51-36(6,7)8)32(38)42-33(46)50-35(3,4)5/h29,31,39H,14-27H2,1-13H3,(H,40,45)(H,41,44)(H2,38,42,46)
InChIKeyHNHNPTZPGTZKMT-UHFFFAOYSA-N
XLogP6.37
TPSA189.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.12
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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'}

Analyze tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(6-hydroxyhexyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 141206098
tert-butyl N-(5-bromopentyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173328405
tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177419932
tert-butyl N-(4,4-diethoxybutyl)carbamate
CID 11196290
[N-[6-[[2-[4-[3-(carboxyamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butoxycarbonylamino]acetyl]amino]hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173312349
7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-7-carboxyheptyl]-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]octanoic acid
CID 171814490
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydecyl]amino]butyl]carbamate
CID 171814668
5-(3,3-diethoxypropylamino)pentanamide
CID 114162185
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 160602377
tert-butyl N-[6-[[6-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 173372463) is tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCCCCC(=O)NC(O[Si](C)(C)C(C)(C)C)C(=O)NCCCCNCCC(OCC)OCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is HNHNPTZPGTZKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74N6O9Si/c1-14-48-29(49-15-2)23-26-39-24-19-20-25-40-30(45)31(52-53(12,13)37(9,10)11)41-28(44)22-18-16-17-21-27-43(34(47)51-36(6,7)8)32(38)42-33(46)50-35(3,4)5/h29,31,39H,14-27H2,1-13H3,(H,40,45)(H,41,44)(H2,38,42,46).
What are the key properties of tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 775.12 g/mol, XLogP of 6.37, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[1-[tert-butyl(dimethyl)silyl]oxy-2-[4-(3,3-diethoxypropylamino)butylamino]-2-oxoethyl]amino]-7-oxoheptyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 173372463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).