tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C21H43N4O7P — CID 177419932

IUPACtert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCC[C@H](N)P(=O)(OC(C)C)OC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H43N4O7P/c1-14(2)31-33(28,32-15(3)4)16(22)12-11-13-25(19(27)30-21(8,9)10)17(23)24-18(26)29-20(5,6)7/h14-16H,11-13,22H2,1-10H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyVIHFMRVECXNIGG-MRXNPFEDSA-N
MW494.57 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 177419932) has the molecular formula C21H43N4O7P and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID177419932
Molecular FormulaC21H43N4O7P
Molecular Weight494.57 g/mol
Exact Mass494.29
IUPAC Nametert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OC(C)(C)C)N(CCC[C@H](N)P(=O)(OC(C)C)OC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H43N4O7P/c1-14(2)31-33(28,32-15(3)4)16(22)12-11-13-25(19(27)30-21(8,9)10)17(23)24-18(26)29-20(5,6)7/h14-16H,11-13,22H2,1-10H3,(H2,23,24,26)/t16-/m1/s1
InChIKeyVIHFMRVECXNIGG-MRXNPFEDSA-N
XLogP4.79
TPSA153.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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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-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(2-phenylmethoxyethyl)carbamate
CID 141206096
tert-butyl N-(anilinomethyl)-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 139533782
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
tert-butyl N-[(2-methylphenyl)methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 177409125
tert-butyl N-cyclopentyl-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175729412
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(E)-3-naphthalen-1-ylprop-2-enyl]carbamate
CID 138974331
[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
tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
CID 152648793
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[3-(2,2,4,4-tetramethyl-3-phosphonooxypentan-3-yl)phenyl]carbamate
CID 141145649
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]carbamate
CID 173328235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 177419932) is tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCC[C@H](N)P(=O)(OC(C)C)OC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VIHFMRVECXNIGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H43N4O7P/c1-14(2)31-33(28,32-15(3)4)16(22)12-11-13-25(19(27)30-21(8,9)10)17(23)24-18(26)29-20(5,6)7/h14-16H,11-13,22H2,1-10H3,(H2,23,24,26)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-amino-4-di(propan-2-yloxy)phosphorylbutyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 177419932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).