[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium

C45H48F12N7O3+ — CID 102130365

IUPAC[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium
SMILESO=CCCCCCCCCCN/C(NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)=[NH+]\C[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C45H47F12N7O3/c46-42(47,48)31-21-32(43(49,50)51)24-35(23-31)61-40(66)63-37(29-15-9-7-10-16-29)27-59-39(58-19-13-5-3-1-2-4-6-14-20-65)60-28-38(30-17-11-8-12-18-30)64-41(67)62-36-25-33(44(52,53)54)22-34(26-36)45(55,56)57/h7-12,15-18,20-26,37-38H,1-6,13-14,19,27-28H2,(H2,58,59,60)(H2,61,63,66)(H2,62,64,67)/p+1/t37-,38-/m1/s1
InChIKeyFSJZTMYRDBOKPG-XPSQVAKYSA-O
MW962.90 g/mol
LogP10.12
Rot. Bonds20

About [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium

[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium (PubChem CID 102130365) has the molecular formula C45H48F12N7O3+ and a molecular weight of 962.90 g/mol. Its IUPAC name is [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium.

Molecular Properties

Compound Name[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium
PubChem CID102130365
Molecular FormulaC45H48F12N7O3+
Molecular Weight962.90 g/mol
Exact Mass962.36
IUPAC Name[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium
SMILESO=CCCCCCCCCCN/C(NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)=[NH+]\C[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C45H47F12N7O3/c46-42(47,48)31-21-32(43(49,50)51)24-35(23-31)61-40(66)63-37(29-15-9-7-10-16-29)27-59-39(58-19-13-5-3-1-2-4-6-14-20-65)60-28-38(30-17-11-8-12-18-30)64-41(67)62-36-25-33(44(52,53)54)22-34(26-36)45(55,56)57/h7-12,15-18,20-26,37-38H,1-6,13-14,19,27-28H2,(H2,58,59,60)(H2,61,63,66)(H2,62,64,67)/p+1/t37-,38-/m1/s1
InChIKeyFSJZTMYRDBOKPG-XPSQVAKYSA-O
XLogP10.12
TPSA137.36 Ų
H-Bond Donors7
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.90
LogP ≤ 510.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium with MolForge

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Related Compounds

[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium
CID 101376587
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 42702037
1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea
CID 170054217
N-(11-oxoundecyl)-2,2-diphenylacetamide
CID 54147901
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-(2-hydroxy-1-phenylethyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566306
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)phenyl]urea
CID 139246694
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium?
The IUPAC name of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium (CID 102130365) is [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium.
What is the SMILES notation for [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium?
The canonical SMILES for [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium is O=CCCCCCCCCCN/C(NC[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)=[NH+]\C[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium?
The InChIKey is FSJZTMYRDBOKPG-XPSQVAKYSA-O. The full InChI is InChI=1S/C45H47F12N7O3/c46-42(47,48)31-21-32(43(49,50)51)24-35(23-31)61-40(66)63-37(29-15-9-7-10-16-29)27-59-39(58-19-13-5-3-1-2-4-6-14-20-65)60-28-38(30-17-11-8-12-18-30)64-41(67)62-36-25-33(44(52,53)54)22-34(26-36)45(55,56)57/h7-12,15-18,20-26,37-38H,1-6,13-14,19,27-28H2,(H2,58,59,60)(H2,61,63,66)(H2,62,64,67)/p+1/t37-,38-/m1/s1.
What are the key properties of [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium?
[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium has a molecular weight of 962.90 g/mol, XLogP of 10.12, 20 rotatable bonds, 7 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-2-phenylethyl]amino]-(10-oxodecylamino)methylidene]azanium is sourced from PubChem (CID 102130365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).