methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate

C22H31N3O4S — CID 10252319

IUPACmethyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIInChI=1S/C22H31N3O4S/c1-13(2)9-16(19(30)11-20(26)29-4)21(27)25-18(22(28)23-3)10-14-12-24-17-8-6-5-7-15(14)17/h5-8,12-13,16,18-19,24,30H,9-11H2,1-4H3,(H,23,28)(H,25,27)/t16-,18+,19+/m1/s1
InChIKeyRXFIBNVNUQIYSK-NEWSRXKRSA-N
MW433.57 g/mol
LogP2.46
Rot. Bonds10

About methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate

methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate (PubChem CID 10252319) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate
PubChem CID10252319
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC Namemethyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIInChI=1S/C22H31N3O4S/c1-13(2)9-16(19(30)11-20(26)29-4)21(27)25-18(22(28)23-3)10-14-12-24-17-8-6-5-7-15(14)17/h5-8,12-13,16,18-19,24,30H,9-11H2,1-4H3,(H,23,28)(H,25,27)/t16-,18+,19+/m1/s1
InChIKeyRXFIBNVNUQIYSK-NEWSRXKRSA-N
XLogP2.46
TPSA100.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate?
The IUPAC name of methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate (CID 10252319) is methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate.
What is the SMILES notation for methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate?
The canonical SMILES for methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC.
What is the InChIKey of methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate?
The InChIKey is RXFIBNVNUQIYSK-NEWSRXKRSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-13(2)9-16(19(30)11-20(26)29-4)21(27)25-18(22(28)23-3)10-14-12-24-17-8-6-5-7-15(14)17/h5-8,12-13,16,18-19,24,30H,9-11H2,1-4H3,(H,23,28)(H,25,27)/t16-,18+,19+/m1/s1.
What are the key properties of methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate?
methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate has a molecular weight of 433.57 g/mol, XLogP of 2.46, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methyl-3-sulfanylheptanoate is sourced from PubChem (CID 10252319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).