N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid

C66H72Cl2F6N18O7 — CID 162084193

IUPACN-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid
SMILES[2H]C([2H])(Oc1nc(Nc2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=C)N)cc2)nc(NC2(c3ccc(Cl)cc3)CC2)n1)C(F)(F)F.[H]/N=C(\C)CCCC[C@@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OC([2H])([2H])C(F)(F)F)n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H40ClF3N8O5.C28H32ClF3N10O2/c1-23(43)7-5-6-10-29(32(52)46-30(33(53)54)21-24-8-3-2-4-9-24)45-31(51)25-11-17-28(18-12-25)44-34-47-35(49-36(48-34)55-22-38(40,41)42)50-37(19-20-37)26-13-15-27(39)16-14-26;1-16(33)21(3-2-14-36-23(34)35)38-22(43)17-4-10-20(11-5-17)37-24-39-25(41-26(40-24)44-15-28(30,31)32)42-27(12-13-27)18-6-8-19(29)9-7-18/h2-4,8-9,11-18,29-30,43H,5-7,10,19-22H2,1H3,(H,45,51)(H,46,52)(H,53,54)(H2,44,47,48,49,50);4-11,21H,1-3,12-15,33H2,(H,38,43)(H4,34,35,36)(H2,37,39,40,41,42)/b43-23+;/t29-,30+;21-/m10/s1/i22D2;15D2
InChIKeyZCSZEMMIWDZIBU-PDIZVZSXSA-N
MW1418.34 g/mol
LogP10.76
Rot. Bonds33

About N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid

N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid (PubChem CID 162084193) has the molecular formula C66H72Cl2F6N18O7 and a molecular weight of 1418.34 g/mol. Its IUPAC name is N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound NameN-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid
PubChem CID162084193
Molecular FormulaC66H72Cl2F6N18O7
Molecular Weight1418.34 g/mol
Exact Mass1416.54
IUPAC NameN-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid
SMILES[2H]C([2H])(Oc1nc(Nc2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=C)N)cc2)nc(NC2(c3ccc(Cl)cc3)CC2)n1)C(F)(F)F.[H]/N=C(\C)CCCC[C@@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OC([2H])([2H])C(F)(F)F)n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H40ClF3N8O5.C28H32ClF3N10O2/c1-23(43)7-5-6-10-29(32(52)46-30(33(53)54)21-24-8-3-2-4-9-24)45-31(51)25-11-17-28(18-12-25)44-34-47-35(49-36(48-34)55-22-38(40,41)42)50-37(19-20-37)26-13-15-27(39)16-14-26;1-16(33)21(3-2-14-36-23(34)35)38-22(43)17-4-10-20(11-5-17)37-24-39-25(41-26(40-24)44-15-28(30,31)32)42-27(12-13-27)18-6-8-19(29)9-7-18/h2-4,8-9,11-18,29-30,43H,5-7,10,19-22H2,1H3,(H,45,51)(H,46,52)(H,53,54)(H2,44,47,48,49,50);4-11,21H,1-3,12-15,33H2,(H,38,43)(H4,34,35,36)(H2,37,39,40,41,42)/b43-23+;/t29-,30+;21-/m10/s1/i22D2;15D2
InChIKeyZCSZEMMIWDZIBU-PDIZVZSXSA-N
XLogP10.76
TPSA382.79 Ų
H-Bond Donors12
H-Bond Acceptors19
Rotatable Bonds33
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001418.34
LogP ≤ 510.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1019

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 N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2S)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
CID 129145203
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
CID 129156801
[(5S)-5-carboxy-5-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]pentyl]-trimethylazanium
CID 77107052
(2S)-3-(diaminomethylideneamino)-2-[[4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propanoic acid
CID 144674519
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-chlorobenzamide
CID 10278297
4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
CID 129156789
(2S)-2-[4-[[4-[(4-chlorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-5-(diaminomethylideneamino)pentanoic acid
CID 90304466
methyl (2S)-4-[[3-[3-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate
CID 159153747
(2S)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-6-[2-(4-methoxyphenyl)ethylamino]-5,6-dioxohexanoic acid
CID 157126359
methyl (2S)-4-[[3-[4-(aminomethyl)phenyl]-2-oxopropanoyl]amino]-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]butanoate
CID 157272605
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methoxybenzamide
CID 10184880
N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
CID 123700436

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid (CID 162084193) is N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid is [2H]C([2H])(Oc1nc(Nc2ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=C)N)cc2)nc(NC2(c3ccc(Cl)cc3)CC2)n1)C(F)(F)F.[H]/N=C(\C)CCCC[C@@H](NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OC([2H])([2H])C(F)(F)F)n2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZCSZEMMIWDZIBU-PDIZVZSXSA-N. The full InChI is InChI=1S/C38H40ClF3N8O5.C28H32ClF3N10O2/c1-23(43)7-5-6-10-29(32(52)46-30(33(53)54)21-24-8-3-2-4-9-24)45-31(51)25-11-17-28(18-12-25)44-34-47-35(49-36(48-34)55-22-38(40,41)42)50-37(19-20-37)26-13-15-27(39)16-14-26;1-16(33)21(3-2-14-36-23(34)35)38-22(43)17-4-10-20(11-5-17)37-24-39-25(41-26(40-24)44-15-28(30,31)32)42-27(12-13-27)18-6-8-19(29)9-7-18/h2-4,8-9,11-18,29-30,43H,5-7,10,19-22H2,1H3,(H,45,51)(H,46,52)(H,53,54)(H2,44,47,48,49,50);4-11,21H,1-3,12-15,33H2,(H,38,43)(H4,34,35,36)(H2,37,39,40,41,42)/b43-23+;/t29-,30+;21-/m10/s1/i22D2;15D2.
What are the key properties of N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid?
N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1418.34 g/mol, XLogP of 10.76, 33 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-amino-6-(diaminomethylideneamino)hex-1-en-3-yl]-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide;(2S)-2-[[(2R)-2-[[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(1,1-dideuterio-2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]-7-iminooctanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 162084193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).