tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium

C53H64F4N11O10+ — CID 159225557

IUPACtert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(N=[N+]=N)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C28H34F2N6O5.C25H29F2N5O5/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36;1-25(2,3)37-24(35)29-13-5-4-12-20(21(33)15-36-22-18(26)10-7-11-19(22)27)30-23(34)16-8-6-9-17(14-16)31-32-28/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38);6-11,14,20,28H,4-5,12-13,15H2,1-3H3,(H-,29,30,34,35)/p+1/t23-;20-/m11/s1
InChIKeyKSFVLLQPSGSSEY-DAGFEUIFSA-O
MW1091.15 g/mol
LogP8.03
Rot. Bonds25

About tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium

tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium (PubChem CID 159225557) has the molecular formula C53H64F4N11O10+ and a molecular weight of 1091.15 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
PubChem CID159225557
Molecular FormulaC53H64F4N11O10+
Molecular Weight1091.15 g/mol
Exact Mass1090.48
IUPAC Nametert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(N=[N+]=N)c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C28H34F2N6O5.C25H29F2N5O5/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36;1-25(2,3)37-24(35)29-13-5-4-12-20(21(33)15-36-22-18(26)10-7-11-19(22)27)30-23(34)16-8-6-9-17(14-16)31-32-28/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38);6-11,14,20,28H,4-5,12-13,15H2,1-3H3,(H-,29,30,34,35)/p+1/t23-;20-/m11/s1
InChIKeyKSFVLLQPSGSSEY-DAGFEUIFSA-O
XLogP8.03
TPSA294.50 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.15
LogP ≤ 58.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium 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

tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
CID 161278293
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine
CID 160612314
2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 174867206
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide
CID 134356754
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
CID 131746940
(2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
CID 134356772
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluorophenoxy)heptan-3-yl]cyclopentanecarboxamide;tert-butyl N-[(5S)-5-(cyclopentanecarbonylamino)-6-oxo-7-(2,3,6-trifluorophenoxy)heptyl]carbamate;hydrochloride
CID 159804877
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
3-acetamidobenzamide;tert-butyl N-[7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 142307622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium?
The IUPAC name of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium (CID 159225557) is tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium.
What is the SMILES notation for tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium?
The canonical SMILES for tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium is CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(N=[N+]=N)c1)C(=O)COc1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium?
The InChIKey is KSFVLLQPSGSSEY-DAGFEUIFSA-O. The full InChI is InChI=1S/C28H34F2N6O5.C25H29F2N5O5/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36;1-25(2,3)37-24(35)29-13-5-4-12-20(21(33)15-36-22-18(26)10-7-11-19(22)27)30-23(34)16-8-6-9-17(14-16)31-32-28/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38);6-11,14,20,28H,4-5,12-13,15H2,1-3H3,(H-,29,30,34,35)/p+1/t23-;20-/m11/s1.
What are the key properties of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium?
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium has a molecular weight of 1091.15 g/mol, XLogP of 8.03, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium is sourced from PubChem (CID 159225557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).