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

C31H39N3O6 — CID 160975671

IUPACethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(CC(C)C[C@H](O)C(N)Oc2ccccc2)c2ccc(NC(=O)OCC)cc2)cc1
InChIInChI=1S/C31H39N3O6/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)20-28(35)29(32)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)/t21?,28-,29?/m0/s1
InChIKeySYVHELOEHYWGRU-QGEOKYBTSA-N
MW549.67 g/mol
LogP6.10
Rot. Bonds13

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

ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate (PubChem CID 160975671) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate
PubChem CID160975671
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Nameethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C(CC(C)C[C@H](O)C(N)Oc2ccccc2)c2ccc(NC(=O)OCC)cc2)cc1
InChIInChI=1S/C31H39N3O6/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)20-28(35)29(32)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)/t21?,28-,29?/m0/s1
InChIKeySYVHELOEHYWGRU-QGEOKYBTSA-N
XLogP6.10
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

ethyl N-[4-[(5R)-4-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate;hydrochloride
CID 70185607
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
1-amino-4-methyl-1-phenoxypentan-2-ol
CID 20505639
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
ethyl N-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]carbamate
CID 9033040
ethyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508328
ethyl N-[4-[[(2S)-2-phenylpropyl]carbamoyl]phenyl]carbamate
CID 9427411
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
ethyl N-[6-(1-phenylethylamino)-3-pyridinyl]carbamate
CID 113011907
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[4-(3-methylbutan-2-ylamino)phenyl]carbamate
CID 43703972
ethyl N-[4-[[(2R,3R)-2-ethyl-3-hydroxybutanoyl]amino]phenyl]carbamate
CID 99794465

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate (CID 160975671) is ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate is CCOC(=O)Nc1ccc(C(CC(C)C[C@H](O)C(N)Oc2ccccc2)c2ccc(NC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate?
The InChIKey is SYVHELOEHYWGRU-QGEOKYBTSA-N. The full InChI is InChI=1S/C31H39N3O6/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)20-28(35)29(32)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)/t21?,28-,29?/m0/s1.
What are the key properties of ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate?
ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate has a molecular weight of 549.67 g/mol, XLogP of 6.10, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5S)-6-amino-1-[4-(ethoxycarbonylamino)phenyl]-5-hydroxy-3-methyl-6-phenoxyhexyl]phenyl]carbamate is sourced from PubChem (CID 160975671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).