1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea

C26H50N4O2 — CID 25406909

IUPAC1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1
InChIInChI=1S/C26H50N4O2/c1-19-13-21(17-25(3,4)15-19)29-23(31)27-11-9-7-8-10-12-28-24(32)30-22-14-20(2)16-26(5,6)18-22/h19-22H,7-18H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/t19-,20-,21-,22-/m1/s1
InChIKeyRSXICVZWVHYNBS-GXRSIYKFSA-N
MW450.71 g/mol
LogP5.57
Rot. Bonds9

About 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea

1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea (PubChem CID 25406909) has the molecular formula C26H50N4O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea.

Molecular Properties

Compound Name1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
PubChem CID25406909
Molecular FormulaC26H50N4O2
Molecular Weight450.71 g/mol
Exact Mass450.39
IUPAC Name1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1
InChIInChI=1S/C26H50N4O2/c1-19-13-21(17-25(3,4)15-19)29-23(31)27-11-9-7-8-10-12-28-24(32)30-22-14-20(2)16-26(5,6)18-22/h19-22H,7-18H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/t19-,20-,21-,22-/m1/s1
InChIKeyRSXICVZWVHYNBS-GXRSIYKFSA-N
XLogP5.57
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
CID 25406912
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
5-[(3,5-dimethylcyclohexyl)carbamoylamino]pentanoic acid
CID 64732933
(1S)-2,2-dibromo-1-methyl-N-[(1R,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
CID 51405048
(1R)-2,2-dibromo-1-methyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
CID 27520887
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652674
N'-(3,3,5-trimethylcyclohexyl)butanediamide
CID 121317359
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
CID 27235182
4-[(3,3,5-trimethylcyclohexyl)amino]butane-1-sulfonic acid
CID 146217764
(1R)-2,2-dichloro-1-methyl-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]cyclopropane-1-carboxamide
CID 6571789

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea?
The IUPAC name of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea (CID 25406909) is 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea.
What is the SMILES notation for 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea?
The canonical SMILES for 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea is C[C@@H]1C[C@@H](NC(=O)NCCCCCCNC(=O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1.
What is the InChIKey of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea?
The InChIKey is RSXICVZWVHYNBS-GXRSIYKFSA-N. The full InChI is InChI=1S/C26H50N4O2/c1-19-13-21(17-25(3,4)15-19)29-23(31)27-11-9-7-8-10-12-28-24(32)30-22-14-20(2)16-26(5,6)18-22/h19-22H,7-18H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/t19-,20-,21-,22-/m1/s1.
What are the key properties of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea?
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea has a molecular weight of 450.71 g/mol, XLogP of 5.57, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea is sourced from PubChem (CID 25406909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).