[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate

C33H45ClN10O5 — CID 157049047

IUPAC[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate
SMILESCCOC(=O)O[C@@H](C)n1nnc(COC[C@@H](C)NC2CCC(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)CC2)n1
InChIInChI=1S/C33H45ClN10O5/c1-4-48-32(45)49-23(3)44-42-31(41-43-44)19-47-18-22(2)38-24-8-10-25(11-9-24)39-30-16-26(27(34)17-36-30)28-6-5-7-29(40-28)37-21-33(20-35)12-14-46-15-13-33/h5-7,16-17,22-25,38H,4,8-15,18-19,21H2,1-3H3,(H,36,39)(H,37,40)/t22-,23+,24?,25?/m1/s1
InChIKeyHQVRFXBZJOXOKH-ZFNFACSDSA-N
MW697.24 g/mol
LogP5.13
Rot. Bonds15

About [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate

[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate (PubChem CID 157049047) has the molecular formula C33H45ClN10O5 and a molecular weight of 697.24 g/mol. Its IUPAC name is [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate.

Molecular Properties

Compound Name[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate
PubChem CID157049047
Molecular FormulaC33H45ClN10O5
Molecular Weight697.24 g/mol
Exact Mass696.33
IUPAC Name[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate
SMILESCCOC(=O)O[C@@H](C)n1nnc(COC[C@@H](C)NC2CCC(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)CC2)n1
InChIInChI=1S/C33H45ClN10O5/c1-4-48-32(45)49-23(3)44-42-31(41-43-44)19-47-18-22(2)38-24-8-10-25(11-9-24)39-30-16-26(27(34)17-36-30)28-6-5-7-29(40-28)37-21-33(20-35)12-14-46-15-13-33/h5-7,16-17,22-25,38H,4,8-15,18-19,21H2,1-3H3,(H,36,39)(H,37,40)/t22-,23+,24?,25?/m1/s1
InChIKeyHQVRFXBZJOXOKH-ZFNFACSDSA-N
XLogP5.13
TPSA183.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.24
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate 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 [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate?
The IUPAC name of [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate (CID 157049047) is [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate.
What is the SMILES notation for [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate?
The canonical SMILES for [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate is CCOC(=O)O[C@@H](C)n1nnc(COC[C@@H](C)NC2CCC(Nc3cc(-c4cccc(NCC5(C#N)CCOCC5)n4)c(Cl)cn3)CC2)n1.
What is the InChIKey of [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate?
The InChIKey is HQVRFXBZJOXOKH-ZFNFACSDSA-N. The full InChI is InChI=1S/C33H45ClN10O5/c1-4-48-32(45)49-23(3)44-42-31(41-43-44)19-47-18-22(2)38-24-8-10-25(11-9-24)39-30-16-26(27(34)17-36-30)28-6-5-7-29(40-28)37-21-33(20-35)12-14-46-15-13-33/h5-7,16-17,22-25,38H,4,8-15,18-19,21H2,1-3H3,(H,36,39)(H,37,40)/t22-,23+,24?,25?/m1/s1.
What are the key properties of [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate?
[(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate has a molecular weight of 697.24 g/mol, XLogP of 5.13, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-2-yl]ethyl] ethyl carbonate is sourced from PubChem (CID 157049047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).