(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C20H33N3O8 — CID 54241207

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-17(27)21-12-8-7-9-13(22-18(28)30-20(4,5)6)16(26)31-23-14(24)10-11-15(23)25/h10-11,13,24-25H,7-9,12H2,1-6H3,(H,21,27)(H,22,28)/t13-/m0/s1
InChIKeyQQDHLMQXFHDPIP-ZDUSSCGKSA-N
MW443.50 g/mol
LogP2.44
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54241207) has the molecular formula C20H33N3O8 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID54241207
Molecular FormulaC20H33N3O8
Molecular Weight443.50 g/mol
Exact Mass443.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H33N3O8/c1-19(2,3)29-17(27)21-12-8-7-9-13(22-18(28)30-20(4,5)6)16(26)31-23-14(24)10-11-15(23)25/h10-11,13,24-25H,7-9,12H2,1-6H3,(H,21,27)(H,22,28)/t13-/m0/s1
InChIKeyQQDHLMQXFHDPIP-ZDUSSCGKSA-N
XLogP2.44
TPSA148.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octadec-9-enoylamino)hexanoate
CID 91131220
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912
(2,5-dihydroxypyrrol-1-yl) (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90813928
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
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
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
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 (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54241207) is (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is QQDHLMQXFHDPIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H33N3O8/c1-19(2,3)29-17(27)21-12-8-7-9-13(22-18(28)30-20(4,5)6)16(26)31-23-14(24)10-11-15(23)25/h10-11,13,24-25H,7-9,12H2,1-6H3,(H,21,27)(H,22,28)/t13-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 443.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54241207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).