tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

C29H45FN4O6 — CID 168891474

IUPACtert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(N)=N/C3CCC(F)(CN)CC3)ccc2O1
InChIInChI=1S/C29H45FN4O6/c1-26(2,3)38-24(35)28(7,40-34-25(36)39-27(4,5)6)22-11-9-18-16-19(8-10-21(18)37-22)23(32)33-20-12-14-29(30,17-31)15-13-20/h8,10,16,20,22H,9,11-15,17,31H2,1-7H3,(H2,32,33)(H,34,36)/t20?,22-,28+,29?/m1/s1
InChIKeySRQRXOIDHQYYOH-HYZAHUJUSA-N
MW564.70 g/mol
LogP4.25
Rot. Bonds7

About tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (PubChem CID 168891474) has the molecular formula C29H45FN4O6 and a molecular weight of 564.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
PubChem CID168891474
Molecular FormulaC29H45FN4O6
Molecular Weight564.70 g/mol
Exact Mass564.33
IUPAC Nametert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(N)=N/C3CCC(F)(CN)CC3)ccc2O1
InChIInChI=1S/C29H45FN4O6/c1-26(2,3)38-24(35)28(7,40-34-25(36)39-27(4,5)6)22-11-9-18-16-19(8-10-21(18)37-22)23(32)33-20-12-14-29(30,17-31)15-13-20/h8,10,16,20,22H,9,11-15,17,31H2,1-7H3,(H2,32,33)(H,34,36)/t20?,22-,28+,29?/m1/s1
InChIKeySRQRXOIDHQYYOH-HYZAHUJUSA-N
XLogP4.25
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (CID 168891474) is tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is CC(C)(C)OC(=O)NO[C@](C)(C(=O)OC(C)(C)C)[C@H]1CCc2cc(/C(N)=N/C3CCC(F)(CN)CC3)ccc2O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The InChIKey is SRQRXOIDHQYYOH-HYZAHUJUSA-N. The full InChI is InChI=1S/C29H45FN4O6/c1-26(2,3)38-24(35)28(7,40-34-25(36)39-27(4,5)6)22-11-9-18-16-19(8-10-21(18)37-22)23(32)33-20-12-14-29(30,17-31)15-13-20/h8,10,16,20,22H,9,11-15,17,31H2,1-7H3,(H2,32,33)(H,34,36)/t20?,22-,28+,29?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate has a molecular weight of 564.70 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-6-[N'-[4-(aminomethyl)-4-fluorocyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is sourced from PubChem (CID 168891474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).