1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate

C41H60N4O12 — CID 160621562

IUPAC1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)COC(=O)C(CCCCCC(=O)Oc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C41H60N4O12/c1-38(2,3)55-34(48)42-25-41(26-43-35(49)56-39(4,5)6,27-44-36(50)57-40(7,8)9)28-52-33(47)31(45-37(51)54-30-21-15-11-16-22-30)23-17-12-18-24-32(46)53-29-19-13-10-14-20-29/h10-11,13-16,19-22,31H,12,17-18,23-28H2,1-9H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyRGTPMGHVGKARLN-UHFFFAOYSA-N
MW800.95 g/mol
LogP6.80
Rot. Bonds18

About 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate

1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate (PubChem CID 160621562) has the molecular formula C41H60N4O12 and a molecular weight of 800.95 g/mol. Its IUPAC name is 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate.

Molecular Properties

Compound Name1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate
PubChem CID160621562
Molecular FormulaC41H60N4O12
Molecular Weight800.95 g/mol
Exact Mass800.42
IUPAC Name1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)COC(=O)C(CCCCCC(=O)Oc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C41H60N4O12/c1-38(2,3)55-34(48)42-25-41(26-43-35(49)56-39(4,5)6,27-44-36(50)57-40(7,8)9)28-52-33(47)31(45-37(51)54-30-21-15-11-16-22-30)23-17-12-18-24-32(46)53-29-19-13-10-14-20-29/h10-11,13-16,19-22,31H,12,17-18,23-28H2,1-9H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51)
InChIKeyRGTPMGHVGKARLN-UHFFFAOYSA-N
XLogP6.80
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.95
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate with MolForge

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Related Compounds

(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
CID 170414673
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
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
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
diphenyl nonanedioate
CID 18428919
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate?
The IUPAC name of 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate (CID 160621562) is 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate.
What is the SMILES notation for 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate?
The canonical SMILES for 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate is CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)(CNC(=O)OC(C)(C)C)COC(=O)C(CCCCCC(=O)Oc1ccccc1)NC(=O)Oc1ccccc1.
What is the InChIKey of 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate?
The InChIKey is RGTPMGHVGKARLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N4O12/c1-38(2,3)55-34(48)42-25-41(26-43-35(49)56-39(4,5)6,27-44-36(50)57-40(7,8)9)28-52-33(47)31(45-37(51)54-30-21-15-11-16-22-30)23-17-12-18-24-32(46)53-29-19-13-10-14-20-29/h10-11,13-16,19-22,31H,12,17-18,23-28H2,1-9H3,(H,42,48)(H,43,49)(H,44,50)(H,45,51).
What are the key properties of 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate?
1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate has a molecular weight of 800.95 g/mol, XLogP of 6.80, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,2-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propyl] 8-O-phenyl 2-(phenoxycarbonylamino)octanedioate is sourced from PubChem (CID 160621562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).