6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide

C40H50F6N14O6 — CID 89056798

IUPAC6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide
SMILESC[C@H]1CCNN(C(=O)CCCCN=C(N)N)c2cc(C(F)(F)F)cc(NC(=O)c3cc(C(=O)N4NCC[C@H](C)Oc5c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc54)ncn3)c2O1
InChIInChI=1S/C40H50F6N14O6/c1-21-9-13-55-59(32(62)8-4-6-12-52-38(49)50)29-17-24(40(44,45)46)16-26(34(29)66-21)58-35(63)27-19-28(54-20-53-27)36(64)60-30-18-23(39(41,42)43)15-25(33(30)65-22(2)10-14-56-60)57-31(61)7-3-5-11-51-37(47)48/h15-22,55-56H,3-14H2,1-2H3,(H,57,61)(H,58,63)(H4,47,48,51)(H4,49,50,52)/t21-,22-/m0/s1
InChIKeyXJWLALJCNNQOPV-VXKWHMMOSA-N
MW936.92 g/mol
LogP3.92
Rot. Bonds14

About 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide

6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide (PubChem CID 89056798) has the molecular formula C40H50F6N14O6 and a molecular weight of 936.92 g/mol. Its IUPAC name is 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide
PubChem CID89056798
Molecular FormulaC40H50F6N14O6
Molecular Weight936.92 g/mol
Exact Mass936.39
IUPAC Name6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide
SMILESC[C@H]1CCNN(C(=O)CCCCN=C(N)N)c2cc(C(F)(F)F)cc(NC(=O)c3cc(C(=O)N4NCC[C@H](C)Oc5c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc54)ncn3)c2O1
InChIInChI=1S/C40H50F6N14O6/c1-21-9-13-55-59(32(62)8-4-6-12-52-38(49)50)29-17-24(40(44,45)46)16-26(34(29)66-21)58-35(63)27-19-28(54-20-53-27)36(64)60-30-18-23(39(41,42)43)15-25(33(30)65-22(2)10-14-56-60)57-31(61)7-3-5-11-51-37(47)48/h15-22,55-56H,3-14H2,1-2H3,(H,57,61)(H,58,63)(H4,47,48,51)(H4,49,50,52)/t21-,22-/m0/s1
InChIKeyXJWLALJCNNQOPV-VXKWHMMOSA-N
XLogP3.92
TPSA295.92 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.92
LogP ≤ 53.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide 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

N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-methylpyrimidine-4-carboxamide
CID 118438588
4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(9-amino-9-iminononanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 123896823
4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]pyrimidine-4,6-dicarboxamide
CID 122591460
6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 130309944
2-N,4-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 91097045
6-N-[2-(2-aminoethylsulfanyl)-3-[6-(diaminomethylideneamino)hexanoylamino]-5-fluorophenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-fluorophenyl]pyrimidine-4,6-dicarboxamide
CID 90913454
5-(diaminomethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide
CID 56848441
N-[3-acetamido-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-5-(1-aminoethylideneamino)pentanamide
CID 143935259
benzyl N-[5-[2-cyclopentyloxy-3-[[6-[[2-cyclopentyloxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-5-(trifluoromethyl)anilino]-5-oxopentyl]carbamate
CID 88971602
7-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-5-N-[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4-ethyl-3H-azepine-5,7-dicarboxamide
CID 91223674
6-N-[2-[2-(aminomethylideneamino)ethylsulfanyl]-3-(methylamino)-5-propan-2-ylphenyl]-4-N-[3-[5-(aminomethylideneamino)pentanoylamino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]-5-propan-2-ylphenyl]pyrimidine-4,6-dicarboxamide
CID 143718622
tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
CID 89083198

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide (CID 89056798) is 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide is C[C@H]1CCNN(C(=O)CCCCN=C(N)N)c2cc(C(F)(F)F)cc(NC(=O)c3cc(C(=O)N4NCC[C@H](C)Oc5c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc54)ncn3)c2O1.
What is the InChIKey of 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide?
The InChIKey is XJWLALJCNNQOPV-VXKWHMMOSA-N. The full InChI is InChI=1S/C40H50F6N14O6/c1-21-9-13-55-59(32(62)8-4-6-12-52-38(49)50)29-17-24(40(44,45)46)16-26(34(29)66-21)58-35(63)27-19-28(54-20-53-27)36(64)60-30-18-23(39(41,42)43)15-25(33(30)65-22(2)10-14-56-60)57-31(61)7-3-5-11-51-37(47)48/h15-22,55-56H,3-14H2,1-2H3,(H,57,61)(H,58,63)(H4,47,48,51)(H4,49,50,52)/t21-,22-/m0/s1.
What are the key properties of 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide?
6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide has a molecular weight of 936.92 g/mol, XLogP of 3.92, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-7-[5-(diaminomethylideneamino)pentanoylamino]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocine-1-carbonyl]-N-[(5S)-1-[5-(diaminomethylideneamino)pentanoyl]-5-methyl-9-(trifluoromethyl)-2,3,4,5-tetrahydro-6,1,2-benzoxadiazocin-7-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89056798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).