tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate

C43H60N2O6Si — CID 11828693

IUPACtert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)C[C@H]2C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C43H60N2O6Si/c1-42(2,3)50-41(48)44(29-32-16-12-10-13-17-32)27-26-36-37(38(46)24-25-39(36)51-52(8,9)43(4,5)6)28-40(47)45(30-33-18-14-11-15-19-33)31-34-20-22-35(49-7)23-21-34/h10-23,36-37,39H,24-31H2,1-9H3/t36-,37-,39-/m1/s1
InChIKeyMVLAFRGIPSZIFJ-LDTQNMRESA-N
MW729.05 g/mol
LogP9.43
Rot. Bonds14

About tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate

tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate (PubChem CID 11828693) has the molecular formula C43H60N2O6Si and a molecular weight of 729.05 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate
PubChem CID11828693
Molecular FormulaC43H60N2O6Si
Molecular Weight729.05 g/mol
Exact Mass728.42
IUPAC Nametert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)C[C@H]2C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C43H60N2O6Si/c1-42(2,3)50-41(48)44(29-32-16-12-10-13-17-32)27-26-36-37(38(46)24-25-39(36)51-52(8,9)43(4,5)6)28-40(47)45(30-33-18-14-11-15-19-33)31-34-20-22-35(49-7)23-21-34/h10-23,36-37,39H,24-31H2,1-9H3/t36-,37-,39-/m1/s1
InChIKeyMVLAFRGIPSZIFJ-LDTQNMRESA-N
XLogP9.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate (CID 11828693) is tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate is COc1ccc(CN(Cc2ccccc2)C(=O)C[C@H]2C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCN(Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate?
The InChIKey is MVLAFRGIPSZIFJ-LDTQNMRESA-N. The full InChI is InChI=1S/C43H60N2O6Si/c1-42(2,3)50-41(48)44(29-32-16-12-10-13-17-32)27-26-36-37(38(46)24-25-39(36)51-52(8,9)43(4,5)6)28-40(47)45(30-33-18-14-11-15-19-33)31-34-20-22-35(49-7)23-21-34/h10-23,36-37,39H,24-31H2,1-9H3/t36-,37-,39-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate?
tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate has a molecular weight of 729.05 g/mol, XLogP of 9.43, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2-[(1R,2R,6R)-2-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexyl]ethyl]carbamate is sourced from PubChem (CID 11828693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).