1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea

C44H76F6N14O7 — CID 139492540

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
SMILESCNC(=O)NCC(CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C)C(C)C
InChIInChI=1S/C44H76F6N14O7/c1-23(2)12-32(19-54-36(65)51-11)61-39(68)52-17-27(9)58-37(66)56-21-34(25(5)6)63-41(70)55-20-33(13-24(3)4)62-40(69)53-18-28(10)59-38(67)57-22-35(26(7)8)64-42(71)60-31-15-29(43(45,46)47)14-30(16-31)44(48,49)50/h14-16,23-28,32-35H,12-13,17-22H2,1-11H3,(H2,51,54,65)(H2,52,61,68)(H2,53,62,69)(H2,55,63,70)(H2,56,58,66)(H2,57,59,67)(H2,60,64,71)/t27-,28-,32?,33-,34+,35+/m0/s1
InChIKeyONYCUOZDKZRLMV-KGELAHHPSA-N
MW1027.17 g/mol
LogP4.93
Rot. Bonds25

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea (PubChem CID 139492540) has the molecular formula C44H76F6N14O7 and a molecular weight of 1027.17 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
PubChem CID139492540
Molecular FormulaC44H76F6N14O7
Molecular Weight1027.17 g/mol
Exact Mass1026.59
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
SMILESCNC(=O)NCC(CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C)C(C)C
InChIInChI=1S/C44H76F6N14O7/c1-23(2)12-32(19-54-36(65)51-11)61-39(68)52-17-27(9)58-37(66)56-21-34(25(5)6)63-41(70)55-20-33(13-24(3)4)62-40(69)53-18-28(10)59-38(67)57-22-35(26(7)8)64-42(71)60-31-15-29(43(45,46)47)14-30(16-31)44(48,49)50/h14-16,23-28,32-35H,12-13,17-22H2,1-11H3,(H2,51,54,65)(H2,52,61,68)(H2,53,62,69)(H2,55,63,70)(H2,56,58,66)(H2,57,59,67)(H2,60,64,71)/t27-,28-,32?,33-,34+,35+/m0/s1
InChIKeyONYCUOZDKZRLMV-KGELAHHPSA-N
XLogP4.93
TPSA287.91 Ų
H-Bond Donors14
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.17
LogP ≤ 54.93
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 107

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamothioylamino]butan-2-yl]carbamate
CID 122382888
CID 122382886
CID 122382886
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
CID 139050654
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium
CID 101376587
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
4-methyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
CID 135314709
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 51983515
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea (CID 139492540) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea is CNC(=O)NCC(CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)NC[C@H](CC(C)C)NC(=O)NC[C@H](C)NC(=O)NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C)C(C)C.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea?
The InChIKey is ONYCUOZDKZRLMV-KGELAHHPSA-N. The full InChI is InChI=1S/C44H76F6N14O7/c1-23(2)12-32(19-54-36(65)51-11)61-39(68)52-17-27(9)58-37(66)56-21-34(25(5)6)63-41(70)55-20-33(13-24(3)4)62-40(69)53-18-28(10)59-38(67)57-22-35(26(7)8)64-42(71)60-31-15-29(43(45,46)47)14-30(16-31)44(48,49)50/h14-16,23-28,32-35H,12-13,17-22H2,1-11H3,(H2,51,54,65)(H2,52,61,68)(H2,53,62,69)(H2,55,63,70)(H2,56,58,66)(H2,57,59,67)(H2,60,64,71)/t27-,28-,32?,33-,34+,35+/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea has a molecular weight of 1027.17 g/mol, XLogP of 4.93, 25 rotatable bonds, 14 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea is sourced from PubChem (CID 139492540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).