(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C22H40N4O8 — CID 69300068

IUPAC(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O8/c1-21(2,3)33-18(29)23-10-8-7-9-14(25-19(30)34-22(4,5)6)12-24-17(28)16-11-15(27)13-26(16)20(31)32/h14-16,27H,7-13H2,1-6H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)/t14-,15-,16+/m1/s1
InChIKeyPBXZNCWEBYQXQB-OAGGEKHMSA-N
MW488.58 g/mol
LogP1.80
Rot. Bonds9

About (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 69300068) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID69300068
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Name(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N4O8/c1-21(2,3)33-18(29)23-10-8-7-9-14(25-19(30)34-22(4,5)6)12-24-17(28)16-11-15(27)13-26(16)20(31)32/h14-16,27H,7-13H2,1-6H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)/t14-,15-,16+/m1/s1
InChIKeyPBXZNCWEBYQXQB-OAGGEKHMSA-N
XLogP1.80
TPSA166.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 68854822
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
[(4S)-5-[(2-aminoacetyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 87743332
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
CID 148549312
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
tert-butyl N-[(2S)-1-(3,5-diaminopentanoylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 141144922
(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 101377580
CID 23435303
CID 23435303
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(3R)-3-[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135728987

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 69300068) is (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)NCCCC[C@H](CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is PBXZNCWEBYQXQB-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-21(2,3)33-18(29)23-10-8-7-9-14(25-19(30)34-22(4,5)6)12-24-17(28)16-11-15(27)13-26(16)20(31)32/h14-16,27H,7-13H2,1-6H3,(H,23,29)(H,24,28)(H,25,30)(H,31,32)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 488.58 g/mol, XLogP of 1.80, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[(2R)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69300068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).