[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate

C29H42N2O7S — CID 98394128

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCOc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
InChIInChI=1S/C29H42N2O7S/c1-17(29-13-18-8-19(14-29)10-20(9-18)15-29)30-25(32)16-38-28(34)22(6-7-39-5)31-27(33)21-11-23(35-2)26(37-4)24(12-21)36-3/h11-12,17-20,22H,6-10,13-16H2,1-5H3,(H,30,32)(H,31,33)/t17-,18?,19?,20?,22-,29?/m1/s1
InChIKeyFTDLBSWJYZYPKW-YSAHTQQTSA-N
MW562.73 g/mol
LogP3.83
Rot. Bonds13

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate (PubChem CID 98394128) has the molecular formula C29H42N2O7S and a molecular weight of 562.73 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
PubChem CID98394128
Molecular FormulaC29H42N2O7S
Molecular Weight562.73 g/mol
Exact Mass562.27
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
SMILESCOc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC
InChIInChI=1S/C29H42N2O7S/c1-17(29-13-18-8-19(14-29)10-20(9-18)15-29)30-25(32)16-38-28(34)22(6-7-39-5)31-27(33)21-11-23(35-2)26(37-4)24(12-21)36-3/h11-12,17-20,22H,6-10,13-16H2,1-5H3,(H,30,32)(H,31,33)/t17-,18?,19?,20?,22-,29?/m1/s1
InChIKeyFTDLBSWJYZYPKW-YSAHTQQTSA-N
XLogP3.83
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(1R)-1-(1-adamantyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-3,4,5-trimethoxybenzamide
CID 40783712
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 4642050
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98406491
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2S)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate
CID 98399771
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534676
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794015
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
N-[(1R)-1-(1-adamantyl)ethyl]-2,4,5-trimethoxybenzamide
CID 7695324

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate (CID 98394128) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate is COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(OC)c1OC.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
The InChIKey is FTDLBSWJYZYPKW-YSAHTQQTSA-N. The full InChI is InChI=1S/C29H42N2O7S/c1-17(29-13-18-8-19(14-29)10-20(9-18)15-29)30-25(32)16-38-28(34)22(6-7-39-5)31-27(33)21-11-23(35-2)26(37-4)24(12-21)36-3/h11-12,17-20,22H,6-10,13-16H2,1-5H3,(H,30,32)(H,31,33)/t17-,18?,19?,20?,22-,29?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate has a molecular weight of 562.73 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoate is sourced from PubChem (CID 98394128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).