methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate

C34H45ClN4O6 — CID 146630338

IUPACmethyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@](CCc2ccc(Cl)cc2)(NC(=O)[C@@H]2COC(C)(C)N2C(=O)[C@H](C)N)C1
InChIInChI=1S/C34H45ClN4O6/c1-23(36)31(42)39-28(21-45-33(39,2)3)30(41)37-34(17-15-24-11-13-27(35)14-12-24)16-8-18-38(22-34)32(43)26(20-29(40)44-4)19-25-9-6-5-7-10-25/h5-7,9-14,23,26,28H,8,15-22,36H2,1-4H3,(H,37,41)/t23-,26+,28-,34+/m0/s1
InChIKeyRALQJTMDDVZRAP-QCJQEQCNSA-N
MW641.21 g/mol
LogP3.48
Rot. Bonds11

About methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate

methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate (PubChem CID 146630338) has the molecular formula C34H45ClN4O6 and a molecular weight of 641.21 g/mol. Its IUPAC name is methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
PubChem CID146630338
Molecular FormulaC34H45ClN4O6
Molecular Weight641.21 g/mol
Exact Mass640.30
IUPAC Namemethyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
SMILESCOC(=O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@](CCc2ccc(Cl)cc2)(NC(=O)[C@@H]2COC(C)(C)N2C(=O)[C@H](C)N)C1
InChIInChI=1S/C34H45ClN4O6/c1-23(36)31(42)39-28(21-45-33(39,2)3)30(41)37-34(17-15-24-11-13-27(35)14-12-24)16-8-18-38(22-34)32(43)26(20-29(40)44-4)19-25-9-6-5-7-10-25/h5-7,9-14,23,26,28H,8,15-22,36H2,1-4H3,(H,37,41)/t23-,26+,28-,34+/m0/s1
InChIKeyRALQJTMDDVZRAP-QCJQEQCNSA-N
XLogP3.48
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate with MolForge

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Related Compounds

(3S,4S,6S,8S,11S,17S,20S,23S)-17-[(2S)-butan-2-yl]-8-tert-butyl-23-[(4-chlorophenyl)methyl]-4-hydroxy-3,6,18,20,21-pentamethyl-9-oxa-1,15,18,21,24-pentazatricyclo[24.2.2.011,15]triacontane-2,10,16,19,22,25-hexone
CID 137641412
Ac-Phe-aThr-Leu-Asp-Ala-Asp-Phe(4-Cl)-OH
CID 73345393
H-Ser(1)-Val-Leu-Phe(4-Cl)-NEt2.Ac-Leu-(1)
CID 118729724
H-Ser(1)-Val-Leu-Phe(4-Cl)-NEt2.Ac-Pro-(1)
CID 118729730
tert-butyl (2S)-2-[2-[[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]amino]ethylamino]-3-(4-methylphenyl)butanoate
CID 126559777
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-amino-4-fluorobutanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583911
4-[(3R)-3-[[2-[(2-amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583914
4-[3-[[2-[(2-Amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583917
(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146583994
3-[(3R)-3-[[2-(2-aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146583997
3-[3-[[2-(2-Aminopropanoylamino)-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146583999
(2,2,2-trifluoroacetyl) (3S)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584240

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
The IUPAC name of methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate (CID 146630338) is methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
The canonical SMILES for methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate is COC(=O)C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@](CCc2ccc(Cl)cc2)(NC(=O)[C@@H]2COC(C)(C)N2C(=O)[C@H](C)N)C1.
What is the InChIKey of methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
The InChIKey is RALQJTMDDVZRAP-QCJQEQCNSA-N. The full InChI is InChI=1S/C34H45ClN4O6/c1-23(36)31(42)39-28(21-45-33(39,2)3)30(41)37-34(17-15-24-11-13-27(35)14-12-24)16-8-18-38(22-34)32(43)26(20-29(40)44-4)19-25-9-6-5-7-10-25/h5-7,9-14,23,26,28H,8,15-22,36H2,1-4H3,(H,37,41)/t23-,26+,28-,34+/m0/s1.
What are the key properties of methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate?
methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate has a molecular weight of 641.21 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(3S)-3-[[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate is sourced from PubChem (CID 146630338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).