methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate

C23H35N5O4S — CID 170199842

IUPACmethyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate
SMILESCCCC[C@@H](NC)C(=O)N[C@H](CSc1[nH]c2ccccc2c1C[C@H](NC)C(=O)OC)C(N)=O
InChIInChI=1S/C23H35N5O4S/c1-5-6-10-17(25-2)21(30)27-19(20(24)29)13-33-22-15(12-18(26-3)23(31)32-4)14-9-7-8-11-16(14)28-22/h7-9,11,17-19,25-26,28H,5-6,10,12-13H2,1-4H3,(H2,24,29)(H,27,30)/t17-,18+,19-/m1/s1
InChIKeyNNWALOKHOQLSSF-CEXWTWQISA-N
MW477.63 g/mol
LogP1.31
Rot. Bonds14

About methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate

methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate (PubChem CID 170199842) has the molecular formula C23H35N5O4S and a molecular weight of 477.63 g/mol. Its IUPAC name is methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate
PubChem CID170199842
Molecular FormulaC23H35N5O4S
Molecular Weight477.63 g/mol
Exact Mass477.24
IUPAC Namemethyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate
SMILESCCCC[C@@H](NC)C(=O)N[C@H](CSc1[nH]c2ccccc2c1C[C@H](NC)C(=O)OC)C(N)=O
InChIInChI=1S/C23H35N5O4S/c1-5-6-10-17(25-2)21(30)27-19(20(24)29)13-33-22-15(12-18(26-3)23(31)32-4)14-9-7-8-11-16(14)28-22/h7-9,11,17-19,25-26,28H,5-6,10,12-13H2,1-4H3,(H2,24,29)(H,27,30)/t17-,18+,19-/m1/s1
InChIKeyNNWALOKHOQLSSF-CEXWTWQISA-N
XLogP1.31
TPSA138.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate with MolForge

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Related Compounds

methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
dimethyl 2-[(2-propan-2-ylsulfanyl-1H-indol-3-yl)methyl]propanedioate
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methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
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methyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)sulfanylpropanoyl]amino]propanoate
CID 18663575
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
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methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate
CID 10372007
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate?
The IUPAC name of methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate (CID 170199842) is methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate is CCCC[C@@H](NC)C(=O)N[C@H](CSc1[nH]c2ccccc2c1C[C@H](NC)C(=O)OC)C(N)=O.
What is the InChIKey of methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate?
The InChIKey is NNWALOKHOQLSSF-CEXWTWQISA-N. The full InChI is InChI=1S/C23H35N5O4S/c1-5-6-10-17(25-2)21(30)27-19(20(24)29)13-33-22-15(12-18(26-3)23(31)32-4)14-9-7-8-11-16(14)28-22/h7-9,11,17-19,25-26,28H,5-6,10,12-13H2,1-4H3,(H2,24,29)(H,27,30)/t17-,18+,19-/m1/s1.
What are the key properties of methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate?
methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate has a molecular weight of 477.63 g/mol, XLogP of 1.31, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-[(2S)-3-amino-2-[[(2R)-2-(methylamino)hexanoyl]amino]-3-oxopropyl]sulfanyl-1H-indol-3-yl]-2-(methylamino)propanoate is sourced from PubChem (CID 170199842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).