(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

C27H27FN4O4S — CID 122648440

IUPAC(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NSn2c(C)cc3cc(F)c(O)cc32)cc1
InChIInChI=1S/C27H27FN4O4S/c1-17-13-19-15-22(28)25(33)16-24(19)32(17)37-30-27(35)29-23(14-18-7-5-4-6-8-18)26(34)31(2)20-9-11-21(36-3)12-10-20/h4-13,15-16,23,33H,14H2,1-3H3,(H2,29,30,35)/t23-/m0/s1
InChIKeyQAAXDBPNQIHPIV-QHCPKHFHSA-N
MW522.60 g/mol
LogP4.79
Rot. Bonds8

About (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide

(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 122648440) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID122648440
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NSn2c(C)cc3cc(F)c(O)cc32)cc1
InChIInChI=1S/C27H27FN4O4S/c1-17-13-19-15-22(28)25(33)16-24(19)32(17)37-30-27(35)29-23(14-18-7-5-4-6-8-18)26(34)31(2)20-9-11-21(36-3)12-10-20/h4-13,15-16,23,33H,14H2,1-3H3,(H2,29,30,35)/t23-/m0/s1
InChIKeyQAAXDBPNQIHPIV-QHCPKHFHSA-N
XLogP4.79
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
2-[(6-methoxy-2-methylindol-1-yl)sulfonylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 146594950
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
cis-(1R,3S)-1-N,3-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentane-1,3-dicarboxamide
CID 122647183
(2S)-2-[3-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]piperazin-1-yl]propanoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 122647587
(E)-N,N'-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-methylpent-2-enediamide
CID 122647392
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopentanecarboxamide
CID 134344790
(2S)-N-(4-methoxyphenyl)-2-[[(3-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 122648437
(2S)-N-(4-methoxyphenyl)-N-methyl-2-(naphthalen-2-ylsulfamoylcarbamoylamino)-3-phenylpropanamide
CID 122648220
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide (CID 122648440) is (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)NSn2c(C)cc3cc(F)c(O)cc32)cc1.
What is the InChIKey of (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is QAAXDBPNQIHPIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-17-13-19-15-22(28)25(33)16-24(19)32(17)37-30-27(35)29-23(14-18-7-5-4-6-8-18)26(34)31(2)20-9-11-21(36-3)12-10-20/h4-13,15-16,23,33H,14H2,1-3H3,(H2,29,30,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide?
(2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 522.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-6-hydroxy-2-methylindol-1-yl)sulfanylcarbamoylamino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 122648440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).