benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate

C24H21ClI2N2O4 — CID 126006102

IUPACbenzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H21ClI2N2O4/c1-14-7-8-17(25)12-20(14)28-23(31)21(11-16-9-18(26)22(30)19(27)10-16)29-24(32)33-13-15-5-3-2-4-6-15/h2-10,12,21,30H,11,13H2,1H3,(H,28,31)(H,29,32)/t21-/m0/s1
InChIKeyDAAYVJRYVYTCDU-NRFANRHFSA-N
MW690.70 g/mol
LogP6.04
Rot. Bonds7

About benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 126006102) has the molecular formula C24H21ClI2N2O4 and a molecular weight of 690.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID126006102
Molecular FormulaC24H21ClI2N2O4
Molecular Weight690.70 g/mol
Exact Mass689.93
IUPAC Namebenzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H21ClI2N2O4/c1-14-7-8-17(25)12-20(14)28-23(31)21(11-16-9-18(26)22(30)19(27)10-16)29-24(32)33-13-15-5-3-2-4-6-15/h2-10,12,21,30H,11,13H2,1H3,(H,28,31)(H,29,32)/t21-/m0/s1
InChIKeyDAAYVJRYVYTCDU-NRFANRHFSA-N
XLogP6.04
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.70
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126005918
methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008618
benzyl N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]carbamate
CID 60596320
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156692064
[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 126340716
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 11758370

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate (CID 126006102) is benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate is Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is DAAYVJRYVYTCDU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21ClI2N2O4/c1-14-7-8-17(25)12-20(14)28-23(31)21(11-16-9-18(26)22(30)19(27)10-16)29-24(32)33-13-15-5-3-2-4-6-15/h2-10,12,21,30H,11,13H2,1H3,(H,28,31)(H,29,32)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 690.70 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(5-chloro-2-methylanilino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126006102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).