tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate

C22H40N2O5 — CID 67937423

IUPACtert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate
SMILESC=C(C(=O)NCC(C)C)C(O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O5/c1-14(2)13-23-20(27)15(3)18(25)19(26)17(12-16-10-8-7-9-11-16)24-21(28)29-22(4,5)6/h14,16-19,25-26H,3,7-13H2,1-2,4-6H3,(H,23,27)(H,24,28)/t17-,18?,19-/m0/s1
InChIKeyDKCHFSWUQSDEHJ-JVUMBYKBSA-N
MW412.57 g/mol
LogP2.90
Rot. Bonds9

About tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate (PubChem CID 67937423) has the molecular formula C22H40N2O5 and a molecular weight of 412.57 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate
PubChem CID67937423
Molecular FormulaC22H40N2O5
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Nametert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate
SMILESC=C(C(=O)NCC(C)C)C(O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O5/c1-14(2)13-23-20(27)15(3)18(25)19(26)17(12-16-10-8-7-9-11-16)24-21(28)29-22(4,5)6/h14,16-19,25-26H,3,7-13H2,1-2,4-6H3,(H,23,27)(H,24,28)/t17-,18?,19-/m0/s1
InChIKeyDKCHFSWUQSDEHJ-JVUMBYKBSA-N
XLogP2.90
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-morpholin-4-yl-4-oxobutan-2-yl]carbamate
CID 86741927
tert-butyl N-(1-cyclohexyl-4-hydroxypentan-3-yl)carbamate
CID 68758091
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate (CID 67937423) is tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate is C=C(C(=O)NCC(C)C)C(O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate?
The InChIKey is DKCHFSWUQSDEHJ-JVUMBYKBSA-N. The full InChI is InChI=1S/C22H40N2O5/c1-14(2)13-23-20(27)15(3)18(25)19(26)17(12-16-10-8-7-9-11-16)24-21(28)29-22(4,5)6/h14,16-19,25-26H,3,7-13H2,1-2,4-6H3,(H,23,27)(H,24,28)/t17-,18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate has a molecular weight of 412.57 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-cyclohexyl-3,4-dihydroxy-5-(2-methylpropylcarbamoyl)hex-5-en-2-yl]carbamate is sourced from PubChem (CID 67937423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).