N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

C35H48FN11O9 — CID 155140408

IUPACN-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc1cc(F)cc(COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc2ccon2)c1
InChIInChI=1S/C35H48FN11O9/c1-34(2,52-5)30(50)45-25(8-6-11-41-32(39)43-20-37)27(48)18-53-24-15-22(14-23(36)16-24)17-55-35(3,4)31(51)46-26(9-7-12-42-33(40)44-21-38)28(49)19-54-29-10-13-56-47-29/h10,13-16,25-26H,6-9,11-12,17-19H2,1-5H3,(H,45,50)(H,46,51)(H3,39,41,43)(H3,40,42,44)/t25-,26-/m0/s1
InChIKeyXJMJVMNOULXLRR-UIOOFZCWSA-N
MW785.83 g/mol
LogP0.43
Rot. Bonds24

About N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 155140408) has the molecular formula C35H48FN11O9 and a molecular weight of 785.83 g/mol. Its IUPAC name is N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
PubChem CID155140408
Molecular FormulaC35H48FN11O9
Molecular Weight785.83 g/mol
Exact Mass785.36
IUPAC NameN-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
SMILESCOC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc1cc(F)cc(COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc2ccon2)c1
InChIInChI=1S/C35H48FN11O9/c1-34(2,52-5)30(50)45-25(8-6-11-41-32(39)43-20-37)27(48)18-53-24-15-22(14-23(36)16-24)17-55-35(3,4)31(51)46-26(9-7-12-42-33(40)44-21-38)28(49)19-54-29-10-13-56-47-29/h10,13-16,25-26H,6-9,11-12,17-19H2,1-5H3,(H,45,50)(H,46,51)(H3,39,41,43)(H3,40,42,44)/t25-,26-/m0/s1
InChIKeyXJMJVMNOULXLRR-UIOOFZCWSA-N
XLogP0.43
TPSA303.69 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.83
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The IUPAC name of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 155140408) is N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.
What is the SMILES notation for N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The canonical SMILES for N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc1cc(F)cc(COC(C)(C)C(=O)N[C@@H](CCC/N=C(\N)NC#N)C(=O)COc2ccon2)c1.
What is the InChIKey of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
The InChIKey is XJMJVMNOULXLRR-UIOOFZCWSA-N. The full InChI is InChI=1S/C35H48FN11O9/c1-34(2,52-5)30(50)45-25(8-6-11-41-32(39)43-20-37)27(48)18-53-24-15-22(14-23(36)16-24)17-55-35(3,4)31(51)46-26(9-7-12-42-33(40)44-21-38)28(49)19-54-29-10-13-56-47-29/h10,13-16,25-26H,6-9,11-12,17-19H2,1-5H3,(H,45,50)(H,46,51)(H3,39,41,43)(H3,40,42,44)/t25-,26-/m0/s1.
What are the key properties of N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?
N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 785.83 g/mol, XLogP of 0.43, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-[3-[[1-[[(3S)-6-[[amino-(cyanoamino)methylidene]amino]-1-(1,2-oxazol-3-yloxy)-2-oxohexan-3-yl]amino]-2-methyl-1-oxopropan-2-yl]oxymethyl]-5-fluorophenoxy]-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155140408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).