tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate

C27H38N4O7 — CID 59035655

IUPACtert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate
SMILESCC(CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C27H38N4O7/c1-19(24(33)28-21-13-15-31(25(34)29-21)22-18-36-23(17-32)37-22)10-8-9-14-30(26(35)38-27(2,3)4)16-20-11-6-5-7-12-20/h5-7,11-13,15,19,22-23,32H,8-10,14,16-18H2,1-4H3,(H,28,29,33,34)/t19?,22-,23-/m0/s1
InChIKeyRMNZKIACDOOBEC-MXQSGTKOSA-N
MW530.62 g/mol
LogP3.29
Rot. Bonds11

About tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate

tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate (PubChem CID 59035655) has the molecular formula C27H38N4O7 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate
PubChem CID59035655
Molecular FormulaC27H38N4O7
Molecular Weight530.62 g/mol
Exact Mass530.27
IUPAC Nametert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate
SMILESCC(CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1
InChIInChI=1S/C27H38N4O7/c1-19(24(33)28-21-13-15-31(25(34)29-21)22-18-36-23(17-32)37-22)10-8-9-14-30(26(35)38-27(2,3)4)16-20-11-6-5-7-12-20/h5-7,11-13,15,19,22-23,32H,8-10,14,16-18H2,1-4H3,(H,28,29,33,34)/t19?,22-,23-/m0/s1
InChIKeyRMNZKIACDOOBEC-MXQSGTKOSA-N
XLogP3.29
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]carbamate
CID 59035831
4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 22006316
N-[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-pentylcyclohexane-1-carboxamide
CID 59035700
4-(benzotriazol-1-ylmethylamino)-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 59035833
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
(4-methoxyphenyl) [(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl carbonate
CID 59035801
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
CID 59035591
[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate;[(2S,4S)-4-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]-1,3-dioxolan-2-yl]methyl 4-hexylbenzoate
CID 159437595
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate (CID 59035655) is tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate is CC(CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1.
What is the InChIKey of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate?
The InChIKey is RMNZKIACDOOBEC-MXQSGTKOSA-N. The full InChI is InChI=1S/C27H38N4O7/c1-19(24(33)28-21-13-15-31(25(34)29-21)22-18-36-23(17-32)37-22)10-8-9-14-30(26(35)38-27(2,3)4)16-20-11-6-5-7-12-20/h5-7,11-13,15,19,22-23,32H,8-10,14,16-18H2,1-4H3,(H,28,29,33,34)/t19?,22-,23-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate?
tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate has a molecular weight of 530.62 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[6-[[1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]amino]-5-methyl-6-oxohexyl]carbamate is sourced from PubChem (CID 59035655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).