1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate

C33H46N4O10 — CID 170414673

IUPAC1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)OC(=O)C(CCCCNC(=O)Oc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C33H46N4O10/c1-32(2,3)46-29(40)35-21-25(22-36-30(41)47-33(4,5)6)43-27(38)26(37-31(42)45-24-17-11-8-12-18-24)19-13-14-20-34-28(39)44-23-15-9-7-10-16-23/h7-12,15-18,25-26H,13-14,19-22H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
InChIKeyDFKCGJKHFAHKAJ-UHFFFAOYSA-N
MW658.75 g/mol
LogP5.06
Rot. Bonds14

About 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate

1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate (PubChem CID 170414673) has the molecular formula C33H46N4O10 and a molecular weight of 658.75 g/mol. Its IUPAC name is 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
PubChem CID170414673
Molecular FormulaC33H46N4O10
Molecular Weight658.75 g/mol
Exact Mass658.32
IUPAC Name1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)OC(=O)C(CCCCNC(=O)Oc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C33H46N4O10/c1-32(2,3)46-29(40)35-21-25(22-36-30(41)47-33(4,5)6)43-27(38)26(37-31(42)45-24-17-11-8-12-18-24)19-13-14-20-34-28(39)44-23-15-9-7-10-16-23/h7-12,15-18,25-26H,13-14,19-22H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)
InChIKeyDFKCGJKHFAHKAJ-UHFFFAOYSA-N
XLogP5.06
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
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
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54241207
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
[4-[hydroxy(oxido)amino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 163137469
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
[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
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate?
The IUPAC name of 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate (CID 170414673) is 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate.
What is the SMILES notation for 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate?
The canonical SMILES for 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)OC(=O)C(CCCCNC(=O)Oc1ccccc1)NC(=O)Oc1ccccc1.
What is the InChIKey of 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate?
The InChIKey is DFKCGJKHFAHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O10/c1-32(2,3)46-29(40)35-21-25(22-36-30(41)47-33(4,5)6)43-27(38)26(37-31(42)45-24-17-11-8-12-18-24)19-13-14-20-34-28(39)44-23-15-9-7-10-16-23/h7-12,15-18,25-26H,13-14,19-22H2,1-6H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42).
What are the key properties of 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate?
1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate has a molecular weight of 658.75 g/mol, XLogP of 5.06, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate is sourced from PubChem (CID 170414673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).