[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate

C26H32N2O6 — CID 643624

IUPAC[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-17(2)13-22(28-26(32)34-15-20-11-6-5-7-12-20)24(30)27-14-21(29)16-33-25(31)23-18(3)9-8-10-19(23)4/h5-12,17,22H,13-16H2,1-4H3,(H,27,30)(H,28,32)/t22-/m0/s1
InChIKeyZDNOFEXGJCMHBV-QFIPXVFZSA-N
MW468.55 g/mol
LogP3.49
Rot. Bonds11

About [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate

[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate (PubChem CID 643624) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate
PubChem CID643624
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H32N2O6/c1-17(2)13-22(28-26(32)34-15-20-11-6-5-7-12-20)24(30)27-14-21(29)16-33-25(31)23-18(3)9-8-10-19(23)4/h5-12,17,22H,13-16H2,1-4H3,(H,27,30)(H,28,32)/t22-/m0/s1
InChIKeyZDNOFEXGJCMHBV-QFIPXVFZSA-N
XLogP3.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate with MolForge

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Related Compounds

Cbz-Leu-Leu-MeOMe
CID 444626
benzyl N-[(1S)-1-{[(2S)-4-methoxy-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamate
CID 23648441
Z-FR-AMOK 9b
CID 643625
AC-YFG-AMOK 10a
CID 643626
Benzyl N-[(1S)-3-methyl-1-[(3-oxooxan-4-yl)carbamoyl]butyl]carbamate
CID 10690022
Peptidyl ene diones, COOEt
CID 10983274
[(2R,5S,8R,14S,17R,20S,21S,22S,24E)-8-benzyl-14-[(2S)-butan-2-yl]-20-[(E)-but-2-en-2-yl]-5,7,10,17,21,25-hexamethyl-2-(2-methylpropyl)-3,6,9,12,15,18,26-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-24-en-22-yl] benzoate
CID 71463187
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]pentan-2-yl]carbamate
CID 137639741
phenacyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2401513
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476901
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478266
[(S)-1-((S)-3-Methoxy-2-oxo-1-phenethyl-propylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 9825191

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
The IUPAC name of [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate (CID 643624) is [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
The canonical SMILES for [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
The InChIKey is ZDNOFEXGJCMHBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-17(2)13-22(28-26(32)34-15-20-11-6-5-7-12-20)24(30)27-14-21(29)16-33-25(31)23-18(3)9-8-10-19(23)4/h5-12,17,22H,13-16H2,1-4H3,(H,27,30)(H,28,32)/t22-/m0/s1.
What are the key properties of [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate has a molecular weight of 468.55 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 643624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).