ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride

C31H40ClN3O6 — CID 70185607

IUPACethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1ccc(C(CC(C)C(N)[C@@H](O)COc2ccccc2)c2ccc(NC(=O)OCC)cc2)cc1.Cl
InChIInChI=1S/C31H39N3O6.ClH/c1-4-38-30(36)33-24-15-11-22(12-16-24)27(23-13-17-25(18-14-23)34-31(37)39-5-2)19-21(3)29(32)28(35)20-40-26-9-7-6-8-10-26;/h6-18,21,27-29,35H,4-5,19-20,32H2,1-3H3,(H,33,36)(H,34,37);1H/t21?,28-,29?;/m0./s1
InChIKeyJHSQPTGTMQUCEV-WRPCADPKSA-N
MW586.13 g/mol
LogP6.17
Rot. Bonds13

About ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride

ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride (PubChem CID 70185607) has the molecular formula C31H40ClN3O6 and a molecular weight of 586.13 g/mol. Its IUPAC name is ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride
PubChem CID70185607
Molecular FormulaC31H40ClN3O6
Molecular Weight586.13 g/mol
Exact Mass585.26
IUPAC Nameethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride
SMILESCCOC(=O)Nc1ccc(C(CC(C)C(N)[C@@H](O)COc2ccccc2)c2ccc(NC(=O)OCC)cc2)cc1.Cl
InChIInChI=1S/C31H39N3O6.ClH/c1-4-38-30(36)33-24-15-11-22(12-16-24)27(23-13-17-25(18-14-23)34-31(37)39-5-2)19-21(3)29(32)28(35)20-40-26-9-7-6-8-10-26;/h6-18,21,27-29,35H,4-5,19-20,32H2,1-3H3,(H,33,36)(H,34,37);1H/t21?,28-,29?;/m0./s1
InChIKeyJHSQPTGTMQUCEV-WRPCADPKSA-N
XLogP6.17
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride with MolForge

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Related Compounds

ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate
CID 160975671
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CID 60643144
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
(2S)-2-amino-3-[(4-ethoxyphenyl)carbamoyloxy]propanoic acid
CID 121008998
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
ethyl N-[6-(1-phenylethylamino)-3-pyridinyl]carbamate
CID 113011907
2-amino-4-methyl-5-phenoxy-N-phenylpentanamide
CID 152756408
ethyl N-[4-(methoxymethoxy)phenyl]carbamate
CID 19896200
ethyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508328
(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
CID 11390719
ethyl N-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenyl]carbamate
CID 9427411

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride (CID 70185607) is ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride is CCOC(=O)Nc1ccc(C(CC(C)C(N)[C@@H](O)COc2ccccc2)c2ccc(NC(=O)OCC)cc2)cc1.Cl.
What is the InChIKey of ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride?
The InChIKey is JHSQPTGTMQUCEV-WRPCADPKSA-N. The full InChI is InChI=1S/C31H39N3O6.ClH/c1-4-38-30(36)33-24-15-11-22(12-16-24)27(23-13-17-25(18-14-23)34-31(37)39-5-2)19-21(3)29(32)28(35)20-40-26-9-7-6-8-10-26;/h6-18,21,27-29,35H,4-5,19-20,32H2,1-3H3,(H,33,36)(H,34,37);1H/t21?,28-,29?;/m0./s1.
What are the key properties of ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride?
ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride has a molecular weight of 586.13 g/mol, XLogP of 6.17, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 70185607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).