4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate

C30H46N2O10 — CID 160740389

IUPAC4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate
SMILESCC(C)(C)OC(=O)CCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)OC(=O)CCC(=O)Oc1ccccc1
InChIInChI=1S/C30H46N2O10/c1-27(2,3)39-24(35)17-18-30(19-31-25(36)41-28(4,5)6,20-32-26(37)42-29(7,8)9)40-23(34)16-15-22(33)38-21-13-11-10-12-14-21/h10-14H,15-20H2,1-9H3,(H,31,36)(H,32,37)
InChIKeyRVMODHGEAUYQHG-UHFFFAOYSA-N
MW594.70 g/mol
LogP4.83
Rot. Bonds12

About 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate

4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate (PubChem CID 160740389) has the molecular formula C30H46N2O10 and a molecular weight of 594.70 g/mol. Its IUPAC name is 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate.

Molecular Properties

Compound Name4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate
PubChem CID160740389
Molecular FormulaC30H46N2O10
Molecular Weight594.70 g/mol
Exact Mass594.32
IUPAC Name4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate
SMILESCC(C)(C)OC(=O)CCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)OC(=O)CCC(=O)Oc1ccccc1
InChIInChI=1S/C30H46N2O10/c1-27(2,3)39-24(35)17-18-30(19-31-25(36)41-28(4,5)6,20-32-26(37)42-29(7,8)9)40-23(34)16-15-22(33)38-21-13-11-10-12-14-21/h10-14H,15-20H2,1-9H3,(H,31,36)(H,32,37)
InChIKeyRVMODHGEAUYQHG-UHFFFAOYSA-N
XLogP4.83
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate with MolForge

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Related Compounds

phenyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18596378
Phenyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-piperidin-4-ylacetate
CID 21699868
Tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenoxycarbonylamino)hexanoate
CID 57747746
phenyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58584204
phenyl (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58584220
Tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate
CID 67707333
Phenyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67746736
4-(Methyaminomethyl)phenyloxycarbonyl-glutamic acid di-tert-butyl ester
CID 69644845
Phenyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 85914512
Tert-butyl 2-amino-6-(phenoxycarbonylamino)hexanoate
CID 89175665
Tert-butyl 6-(phenoxycarbonylamino)hexanoate
CID 139789511
phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 141148875

Frequently Asked Questions

What is the IUPAC name of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
The IUPAC name of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate (CID 160740389) is 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate.
What is the SMILES notation for 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
The canonical SMILES for 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate is CC(C)(C)OC(=O)CCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)OC(=O)CCC(=O)Oc1ccccc1.
What is the InChIKey of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
The InChIKey is RVMODHGEAUYQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O10/c1-27(2,3)39-24(35)17-18-30(19-31-25(36)41-28(4,5)6,20-32-26(37)42-29(7,8)9)40-23(34)16-15-22(33)38-21-13-11-10-12-14-21/h10-14H,15-20H2,1-9H3,(H,31,36)(H,32,37).
What are the key properties of 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate?
4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate has a molecular weight of 594.70 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopentan-2-yl] 1-O-phenyl butanedioate is sourced from PubChem (CID 160740389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).