cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate

C30H42N4O8 — CID 10962976

IUPACcyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)CC(=O)N[C@@H](CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C30H42N4O8/c1-30(2,3)42-27(38)19-33-14-15-34(23(28(31)39)16-20-10-6-4-7-11-20)25(36)18-24(35)32-22(29(33)40)17-26(37)41-21-12-8-5-9-13-21/h4,6-7,10-11,21-23H,5,8-9,12-19H2,1-3H3,(H2,31,39)(H,32,35)/t22-,23-/m0/s1
InChIKeyBAQVKPAJIGICHM-GOTSBHOMSA-N
MW586.69 g/mol
LogP1.24
Rot. Bonds9

About cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate

cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate (PubChem CID 10962976) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate
PubChem CID10962976
Molecular FormulaC30H42N4O8
Molecular Weight586.69 g/mol
Exact Mass586.30
IUPAC Namecyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)CC(=O)N[C@@H](CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C30H42N4O8/c1-30(2,3)42-27(38)19-33-14-15-34(23(28(31)39)16-20-10-6-4-7-11-20)25(36)18-24(35)32-22(29(33)40)17-26(37)41-21-12-8-5-9-13-21/h4,6-7,10-11,21-23H,5,8-9,12-19H2,1-3H3,(H2,31,39)(H,32,35)/t22-,23-/m0/s1
InChIKeyBAQVKPAJIGICHM-GOTSBHOMSA-N
XLogP1.24
TPSA165.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate (CID 10962976) is cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate is CC(C)(C)OC(=O)CN1CCN([C@@H](Cc2ccccc2)C(N)=O)C(=O)CC(=O)N[C@@H](CC(=O)OC2CCCCC2)C1=O.
What is the InChIKey of cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate?
The InChIKey is BAQVKPAJIGICHM-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-30(2,3)42-27(38)19-33-14-15-34(23(28(31)39)16-20-10-6-4-7-11-20)25(36)18-24(35)32-22(29(33)40)17-26(37)41-21-12-8-5-9-13-21/h4,6-7,10-11,21-23H,5,8-9,12-19H2,1-3H3,(H2,31,39)(H,32,35)/t22-,23-/m0/s1.
What are the key properties of cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate?
cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate has a molecular weight of 586.69 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2S)-7-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,8,10-trioxo-1,4,7-triazecan-2-yl]acetate is sourced from PubChem (CID 10962976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).