methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate

C35H38N4O8S — CID 10723171

IUPACmethyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c([C@H]2[C@H](C[C@H](NC(C)=O)C(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C35H38N4O8S/c1-20-14-16-23(17-15-20)48(44,45)39-31-13-9-7-11-25(31)27(19-30(35(43)47-5)37-22(3)41)33(39)32-26(24-10-6-8-12-28(24)38-32)18-29(34(42)46-4)36-21(2)40/h6-17,27,29-30,33,38H,18-19H2,1-5H3,(H,36,40)(H,37,41)/t27-,29+,30+,33-/m1/s1
InChIKeyHKHUJJCFVKYIIH-OQBHAMKUSA-N
MW674.78 g/mol
LogP3.80
Rot. Bonds11

About methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate

methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate (PubChem CID 10723171) has the molecular formula C35H38N4O8S and a molecular weight of 674.78 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate
PubChem CID10723171
Molecular FormulaC35H38N4O8S
Molecular Weight674.78 g/mol
Exact Mass674.24
IUPAC Namemethyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1c([C@H]2[C@H](C[C@H](NC(C)=O)C(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C35H38N4O8S/c1-20-14-16-23(17-15-20)48(44,45)39-31-13-9-7-11-25(31)27(19-30(35(43)47-5)37-22(3)41)33(39)32-26(24-10-6-8-12-28(24)38-32)18-29(34(42)46-4)36-21(2)40/h6-17,27,29-30,33,38H,18-19H2,1-5H3,(H,36,40)(H,37,41)/t27-,29+,30+,33-/m1/s1
InChIKeyHKHUJJCFVKYIIH-OQBHAMKUSA-N
XLogP3.80
TPSA163.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.78
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate (CID 10723171) is methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate is COC(=O)[C@H](Cc1c([C@H]2[C@H](C[C@H](NC(C)=O)C(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate?
The InChIKey is HKHUJJCFVKYIIH-OQBHAMKUSA-N. The full InChI is InChI=1S/C35H38N4O8S/c1-20-14-16-23(17-15-20)48(44,45)39-31-13-9-7-11-25(31)27(19-30(35(43)47-5)37-22(3)41)33(39)32-26(24-10-6-8-12-28(24)38-32)18-29(34(42)46-4)36-21(2)40/h6-17,27,29-30,33,38H,18-19H2,1-5H3,(H,36,40)(H,37,41)/t27-,29+,30+,33-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate?
methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate has a molecular weight of 674.78 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate is sourced from PubChem (CID 10723171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).