4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide

C61H81Br2F3N10O8 — CID 158887395

IUPAC4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
SMILESCCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1.CCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H37BrF3N5O4.C30H44BrN5O4/c1-2-26(41)21(5-3-15-38-30(36)37)18-27(42)25-6-4-16-40(25)29(44)24(39-28(43)20-9-13-23(32)14-10-20)17-19-7-11-22(12-8-19)31(33,34)35;1-2-26(37)22(10-6-16-34-30(32)33)19-27(38)25-11-7-17-36(25)29(40)24(18-20-8-4-3-5-9-20)35-28(39)21-12-14-23(31)15-13-21/h7-14,21,24-25H,2-6,15-18H2,1H3,(H,39,43)(H4,36,37,38);12-15,20,22,24-25H,2-11,16-19H2,1H3,(H,35,39)(H4,32,33,34)/t21-,24+,25+;22-,24+,25+/m11/s1
InChIKeyJDUNISUDNIJCEH-CLIAAZBVSA-N
MW1299.18 g/mol
LogP8.53
Rot. Bonds28

About 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide

4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide (PubChem CID 158887395) has the molecular formula C61H81Br2F3N10O8 and a molecular weight of 1299.18 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
PubChem CID158887395
Molecular FormulaC61H81Br2F3N10O8
Molecular Weight1299.18 g/mol
Exact Mass1296.46
IUPAC Name4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
SMILESCCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1.CCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C31H37BrF3N5O4.C30H44BrN5O4/c1-2-26(41)21(5-3-15-38-30(36)37)18-27(42)25-6-4-16-40(25)29(44)24(39-28(43)20-9-13-23(32)14-10-20)17-19-7-11-22(12-8-19)31(33,34)35;1-2-26(37)22(10-6-16-34-30(32)33)19-27(38)25-11-7-17-36(25)29(40)24(18-20-8-4-3-5-9-20)35-28(39)21-12-14-23(31)15-13-21/h7-14,21,24-25H,2-6,15-18H2,1H3,(H,39,43)(H4,36,37,38);12-15,20,22,24-25H,2-11,16-19H2,1H3,(H,35,39)(H4,32,33,34)/t21-,24+,25+;22-,24+,25+/m11/s1
InChIKeyJDUNISUDNIJCEH-CLIAAZBVSA-N
XLogP8.53
TPSA295.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.18
LogP ≤ 58.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide 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-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-(2-fluoroacetyl)hexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 158121165
benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 157080299
4-bromo-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 159398624
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468
1-(4-chlorophenyl)-3-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 158843890
2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(4-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]azetidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
CID 160900760
2-[(4R)-4-[2-[(2S)-1-[(2S)-4-(3-bromophenyl)-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-fluoro-5-oxohexyl]guanidine
CID 157482634
(2S)-1-[1-[(4-bromobenzoyl)amino]cyclohexanecarbonyl]-N-[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 126678433
[1-[2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315657
[1-[(2S)-2-[[6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 135315656
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide (CID 158887395) is 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide is CCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)cc1.CCC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
The InChIKey is JDUNISUDNIJCEH-CLIAAZBVSA-N. The full InChI is InChI=1S/C31H37BrF3N5O4.C30H44BrN5O4/c1-2-26(41)21(5-3-15-38-30(36)37)18-27(42)25-6-4-16-40(25)29(44)24(39-28(43)20-9-13-23(32)14-10-20)17-19-7-11-22(12-8-19)31(33,34)35;1-2-26(37)22(10-6-16-34-30(32)33)19-27(38)25-11-7-17-36(25)29(40)24(18-20-8-4-3-5-9-20)35-28(39)21-12-14-23(31)15-13-21/h7-14,21,24-25H,2-6,15-18H2,1H3,(H,39,43)(H4,36,37,38);12-15,20,22,24-25H,2-11,16-19H2,1H3,(H,35,39)(H4,32,33,34)/t21-,24+,25+;22-,24+,25+/m11/s1.
What are the key properties of 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide?
4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide has a molecular weight of 1299.18 g/mol, XLogP of 8.53, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-3-cyclohexyl-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide;4-bromo-N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide is sourced from PubChem (CID 158887395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).