(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid

C33H51F3N8O5 — CID 159129787

IUPAC(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)cc1
InChIInChI=1S/C31H50N8O3.C2HF3O2/c32-27(33)23-15-13-21(14-16-23)18-24(22-10-5-2-6-11-22)29(41)39-26(19-20-8-3-1-4-9-20)30(42)38-25(28(34)40)12-7-17-37-31(35)36;3-2(4,5)1(6)7/h13-16,20,22,24-26H,1-12,17-19H2,(H3,32,33)(H2,34,40)(H,38,42)(H,39,41)(H4,35,36,37);(H,6,7)/t24?,25-,26-;/m0./s1
InChIKeyKLAPEBYCWNAYRA-MHTYAFTESA-N
MW696.82 g/mol
LogP2.82
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 159129787) has the molecular formula C33H51F3N8O5 and a molecular weight of 696.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID159129787
Molecular FormulaC33H51F3N8O5
Molecular Weight696.82 g/mol
Exact Mass696.39
IUPAC Name(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)cc1
InChIInChI=1S/C31H50N8O3.C2HF3O2/c32-27(33)23-15-13-21(14-16-23)18-24(22-10-5-2-6-11-22)29(41)39-26(19-20-8-3-1-4-9-20)30(42)38-25(28(34)40)12-7-17-37-31(35)36;3-2(4,5)1(6)7/h13-16,20,22,24-26H,1-12,17-19H2,(H3,32,33)(H2,34,40)(H,38,42)(H,39,41)(H4,35,36,37);(H,6,7)/t24?,25-,26-;/m0./s1
InChIKeyKLAPEBYCWNAYRA-MHTYAFTESA-N
XLogP2.82
TPSA252.86 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 52.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(methylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 87993735
(2S)-2-[[(2S)-2-[[2-[(4-carbamimidoylphenyl)methyl]-3-(dimethylamino)-3-oxopropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10212067
(2S)-2-[[2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)-N-(2-phenylethyl)pentanamide
CID 54117766
N-[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide
CID 70220460
N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-methylpropanediamide;2,2,2-trifluoroacetic acid
CID 10189470
N-[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid
CID 70219080
N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N',N'-dimethylpropanediamide;2,2,2-trifluoroacetic acid
CID 10304931
N-[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-[(4-carbamimidoylphenyl)methyl]-N'-prop-2-enylpropanediamide;2,2,2-trifluoroacetic acid
CID 70218233
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
CID 172709893
1-[3-[[(1S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]-3-oxopropanoyl]pyrrolidine-2-carboxylic acid
CID 157320283
(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-phenylpropanoyl]amino]-2-cyclohexylacetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 152761429
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid (CID 159129787) is (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KLAPEBYCWNAYRA-MHTYAFTESA-N. The full InChI is InChI=1S/C31H50N8O3.C2HF3O2/c32-27(33)23-15-13-21(14-16-23)18-24(22-10-5-2-6-11-22)29(41)39-26(19-20-8-3-1-4-9-20)30(42)38-25(28(34)40)12-7-17-37-31(35)36;3-2(4,5)1(6)7/h13-16,20,22,24-26H,1-12,17-19H2,(H3,32,33)(H2,34,40)(H,38,42)(H,39,41)(H4,35,36,37);(H,6,7)/t24?,25-,26-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 696.82 g/mol, XLogP of 2.82, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159129787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).