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

C33H45ClN10O5 — CID 157048932

IUPAC[(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C)n1nnnc1COC[C@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C33H45ClN10O5/c1-4-48-32(45)49-23(3)44-31(41-42-43-44)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?/m0/s1
InChIKeyZYDWKIUKYSKYNN-IQCRSTAESA-N
MW697.24 g/mol
LogP5.13
Rot. Bonds15

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

[(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate (PubChem CID 157048932) has the molecular formula C33H45ClN10O5 and a molecular weight of 697.24 g/mol. Its IUPAC name is [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate.

Molecular Properties

Compound Name[(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate
PubChem CID157048932
Molecular FormulaC33H45ClN10O5
Molecular Weight697.24 g/mol
Exact Mass696.33
IUPAC Name[(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate
SMILESCCOC(=O)O[C@H](C)n1nnnc1COC[C@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C33H45ClN10O5/c1-4-48-32(45)49-23(3)44-31(41-42-43-44)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?/m0/s1
InChIKeyZYDWKIUKYSKYNN-IQCRSTAESA-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 [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[(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
(2R)-2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]propanoic acid
CID 157048947
2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid
CID 157049104
(3S)-3-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]butanoic acid
CID 157048990
4-[[[6-[5-chloro-2-[[4-[[(2S)-1-[1-(1-ethoxyethenyl)cyclopropyl]oxypropan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 157049021
N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 157049061
4-[[[6-[5-chloro-2-[[4-[[(2R,3S)-3-(2H-tetrazol-5-ylmethoxy)butan-2-yl]amino]cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 157049088
tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate
CID 168882785
4-[[[6-(2-amino-5-chloro-4-pyridinyl)-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;(2R)-2-(cyclohexylamino)propan-1-ol
CID 157049125
1-N-[5-chloro-4-[6-[(4-isocyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
CID 172897905
4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 123805033
N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide
CID 168882789

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate?
The IUPAC name of [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate (CID 157048932) is [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate.
What is the SMILES notation for [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate?
The canonical SMILES for [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate is CCOC(=O)O[C@H](C)n1nnnc1COC[C@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate?
The InChIKey is ZYDWKIUKYSKYNN-IQCRSTAESA-N. The full InChI is InChI=1S/C33H45ClN10O5/c1-4-48-32(45)49-23(3)44-31(41-42-43-44)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?/m0/s1.
What are the key properties of [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate?
[(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-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 [(1R)-1-[5-[[(2S)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]methyl]tetrazol-1-yl]ethyl] ethyl carbonate is sourced from PubChem (CID 157048932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).