(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide

C30H37F6N7O3S2 — CID 102143977

IUPAC(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide
SMILESCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C30H37F6N7O3S2/c1-18(44)40-24(7-3-5-17-39-28(48)42-22-14-10-20(11-15-22)30(34,35)36)26(46)43-23(25(37)45)6-2-4-16-38-27(47)41-21-12-8-19(9-13-21)29(31,32)33/h8-15,23-24H,2-7,16-17H2,1H3,(H2,37,45)(H,40,44)(H,43,46)(H2,38,41,47)(H2,39,42,48)/t23-,24-/m0/s1
InChIKeyFVNFLMJOQCCHOX-ZEQRLZLVSA-N
MW721.79 g/mol
LogP4.81
Rot. Bonds16

About (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide

(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide (PubChem CID 102143977) has the molecular formula C30H37F6N7O3S2 and a molecular weight of 721.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide
PubChem CID102143977
Molecular FormulaC30H37F6N7O3S2
Molecular Weight721.79 g/mol
Exact Mass721.23
IUPAC Name(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide
SMILESCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C30H37F6N7O3S2/c1-18(44)40-24(7-3-5-17-39-28(48)42-22-14-10-20(11-15-22)30(34,35)36)26(46)43-23(25(37)45)6-2-4-16-38-27(47)41-21-12-8-19(9-13-21)29(31,32)33/h8-15,23-24H,2-7,16-17H2,1H3,(H2,37,45)(H,40,44)(H,43,46)(H2,38,41,47)(H2,39,42,48)/t23-,24-/m0/s1
InChIKeyFVNFLMJOQCCHOX-ZEQRLZLVSA-N
XLogP4.81
TPSA149.41 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.79
LogP ≤ 54.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide 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

[[4-[2-acetamido-3-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethoxy]-hydroxy-oxophosphanium
CID 67121678
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
CID 122186874
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
CID 138591141
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
[[4-[2-[(6-acetamido-1-amino-1-oxohexan-2-yl)carbamoyl]-4-oxopentyl]phenyl]-difluoromethyl]phosphonic acid
CID 149354226
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
CID 102205079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide (CID 102143977) is (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide is CC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(C(F)(F)F)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide?
The InChIKey is FVNFLMJOQCCHOX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H37F6N7O3S2/c1-18(44)40-24(7-3-5-17-39-28(48)42-22-14-10-20(11-15-22)30(34,35)36)26(46)43-23(25(37)45)6-2-4-16-38-27(47)41-21-12-8-19(9-13-21)29(31,32)33/h8-15,23-24H,2-7,16-17H2,1H3,(H2,37,45)(H,40,44)(H,43,46)(H2,38,41,47)(H2,39,42,48)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide?
(2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide has a molecular weight of 721.79 g/mol, XLogP of 4.81, 16 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanoyl]amino]-6-[[4-(trifluoromethyl)phenyl]carbamothioylamino]hexanamide is sourced from PubChem (CID 102143977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).