1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea

C26H52N4O2 — CID 124773117

IUPAC1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea
SMILESCC[C@@H](C)N(C(=O)NC[C@@H]1C[C@H](CNC(=O)N([C@H](C)CC)[C@@H](C)CC)C1(C)C)[C@@H](C)CC
InChIInChI=1S/C26H52N4O2/c1-11-18(5)29(19(6)12-2)24(31)27-16-22-15-23(26(22,9)10)17-28-25(32)30(20(7)13-3)21(8)14-4/h18-23H,11-17H2,1-10H3,(H,27,31)(H,28,32)/t18-,19+,20-,21+,22-,23+
InChIKeyWIKDZGPFVYWGGU-WMXKIEPZSA-N
MW452.73 g/mol
LogP5.87
Rot. Bonds12

About 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea

1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea (PubChem CID 124773117) has the molecular formula C26H52N4O2 and a molecular weight of 452.73 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea
PubChem CID124773117
Molecular FormulaC26H52N4O2
Molecular Weight452.73 g/mol
Exact Mass452.41
IUPAC Name1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea
SMILESCC[C@@H](C)N(C(=O)NC[C@@H]1C[C@H](CNC(=O)N([C@H](C)CC)[C@@H](C)CC)C1(C)C)[C@@H](C)CC
InChIInChI=1S/C26H52N4O2/c1-11-18(5)29(19(6)12-2)24(31)27-16-22-15-23(26(22,9)10)17-28-25(32)30(20(7)13-3)21(8)14-4/h18-23H,11-17H2,1-10H3,(H,27,31)(H,28,32)/t18-,19+,20-,21+,22-,23+
InChIKeyWIKDZGPFVYWGGU-WMXKIEPZSA-N
XLogP5.87
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.73
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1,1-di(butan-2-yl)-3-[6-[di(butan-2-yl)carbamoylamino]hexyl]urea
CID 3090457
3-[butan-2-yl(methyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837451
1-[[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]methyl]-3-(4-iodophenyl)urea
CID 40538203
3-[2-[butan-2-yl(methyl)amino]ethylamino]-2,2-dimethylcyclobutan-1-ol
CID 103951997
N-(3-amino-2,2-dimethylcyclobutyl)-2-methylbutanamide
CID 114632383
1,1-dimethyl-3-[(2R)-2-[(1R)-2-methylcyclopropyl]butyl]urea
CID 118603774
2-[(1S,3S)-3-ethyl-2,2-dimethylcyclobutyl]-N-hydroxyacetamide
CID 40517907
2-[(1R,3S)-3-ethyl-2,2-dimethylcyclobutyl]-N-hydroxyacetamide
CID 40517906
1-butan-2-yl-1,3-dimethylurea
CID 87182460
2-[butan-2-yl(cyclohexylmethylcarbamoyl)amino]acetic acid
CID 61198780
3-[butan-2-yl(ethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837642
1-butan-2-yl-3-cyclopentyl-1-methylurea
CID 115584177

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea (CID 124773117) is 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea is CC[C@@H](C)N(C(=O)NC[C@@H]1C[C@H](CNC(=O)N([C@H](C)CC)[C@@H](C)CC)C1(C)C)[C@@H](C)CC.
What is the InChIKey of 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea?
The InChIKey is WIKDZGPFVYWGGU-WMXKIEPZSA-N. The full InChI is InChI=1S/C26H52N4O2/c1-11-18(5)29(19(6)12-2)24(31)27-16-22-15-23(26(22,9)10)17-28-25(32)30(20(7)13-3)21(8)14-4/h18-23H,11-17H2,1-10H3,(H,27,31)(H,28,32)/t18-,19+,20-,21+,22-,23+.
What are the key properties of 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea?
1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea has a molecular weight of 452.73 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-1-[(2R)-butan-2-yl]-3-[[(1S,3R)-3-[[[[(2S)-butan-2-yl]-[(2R)-butan-2-yl]carbamoyl]amino]methyl]-2,2-dimethylcyclobutyl]methyl]urea is sourced from PubChem (CID 124773117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).