tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate

C30H37ClN2O5 — CID 71173684

IUPACtert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC1CC=CC(c2ccc(CCOc3ccc(NC(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)cc3)cc2)=C1Cl
InChIInChI=1S/C30H37ClN2O5/c1-20-7-6-8-25(26(20)31)22-11-9-21(10-12-22)17-18-37-24-15-13-23(14-16-24)32-27(35)30(5,19-34)33-28(36)38-29(2,3)4/h6,8-16,20,34H,7,17-19H2,1-5H3,(H,32,35)(H,33,36)/t20?,30-/m0/s1
InChIKeyTXZXTDBJHNZNQQ-QOWRFBDLSA-N
MW541.09 g/mol
LogP6.07
Rot. Bonds9

About tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 71173684) has the molecular formula C30H37ClN2O5 and a molecular weight of 541.09 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID71173684
Molecular FormulaC30H37ClN2O5
Molecular Weight541.09 g/mol
Exact Mass540.24
IUPAC Nametert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC1CC=CC(c2ccc(CCOc3ccc(NC(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)cc3)cc2)=C1Cl
InChIInChI=1S/C30H37ClN2O5/c1-20-7-6-8-25(26(20)31)22-11-9-21(10-12-22)17-18-37-24-15-13-23(14-16-24)32-27(35)30(5,19-34)33-28(36)38-29(2,3)4/h6,8-16,20,34H,7,17-19H2,1-5H3,(H,32,35)(H,33,36)/t20?,30-/m0/s1
InChIKeyTXZXTDBJHNZNQQ-QOWRFBDLSA-N
XLogP6.07
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[4-[2-[4-(4-ethylphenyl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate
CID 91256976
2-amino-3-hydroxy-2-methyl-N-[4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethoxy]phenyl]propanamide
CID 69266314
2-amino-2-methyl-N-[4-[2-(4-pyridin-4-ylphenyl)ethoxy]phenyl]propanamide
CID 91060090
prop-1-en-2-yl N-[(2S)-3-hydroxy-2-methyl-1-[3-methyl-4-[2-(4-phenylphenyl)ethoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 89344472
(2S)-2-amino-N-[4-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]-3-hydroxy-2-methylpropanamide
CID 11610457
tert-butyl N-[4-[2-[4-(1-propoxyethyl)phenoxy]ethyl]phenyl]carbamate
CID 173230831
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
N-[4-[2-(4-methylphenyl)ethoxy]phenyl]acetamide
CID 13017655
2-amino-N-[4-[2-[4-(4-chlorophenyl)phenyl]ethoxy]phenyl]-3-hydroxypropanamide
CID 143188428
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl carbamate;3-hydroxy-2-methyl-N-[4-[2-[4-(2-methylphenyl)phenyl]ethoxy]phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate (CID 71173684) is tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate is CC1CC=CC(c2ccc(CCOc3ccc(NC(=O)[C@](C)(CO)NC(=O)OC(C)(C)C)cc3)cc2)=C1Cl.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is TXZXTDBJHNZNQQ-QOWRFBDLSA-N. The full InChI is InChI=1S/C30H37ClN2O5/c1-20-7-6-8-25(26(20)31)22-11-9-21(10-12-22)17-18-37-24-15-13-23(14-16-24)32-27(35)30(5,19-34)33-28(36)38-29(2,3)4/h6,8-16,20,34H,7,17-19H2,1-5H3,(H,32,35)(H,33,36)/t20?,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 541.09 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[2-[4-(2-chloro-3-methylcyclohexa-1,5-dien-1-yl)phenyl]ethoxy]anilino]-3-hydroxy-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71173684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).