methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate

C29H42N4O6S — CID 59475625

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC=CC(C)(CC)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C29H42N4O6S/c1-9-29(7,10-2)40-17-23(33-27(37)39-28(4,5)6)25(35)31-18(3)24(34)32-22(26(36)38-8)15-19-16-30-21-14-12-11-13-20(19)21/h9,11-14,16,18,22-23,30H,1,10,15,17H2,2-8H3,(H,31,35)(H,32,34)(H,33,37)/t18-,22-,23-,29?/m0/s1
InChIKeyVAGGAIXWJNZFBG-YFEKPBIVSA-N
MW574.74 g/mol
LogP3.85
Rot. Bonds13

About methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 59475625) has the molecular formula C29H42N4O6S and a molecular weight of 574.74 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID59475625
Molecular FormulaC29H42N4O6S
Molecular Weight574.74 g/mol
Exact Mass574.28
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC=CC(C)(CC)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C29H42N4O6S/c1-9-29(7,10-2)40-17-23(33-27(37)39-28(4,5)6)25(35)31-18(3)24(34)32-22(26(36)38-8)15-19-16-30-21-14-12-11-13-20(19)21/h9,11-14,16,18,22-23,30H,1,10,15,17H2,2-8H3,(H,31,35)(H,32,34)(H,33,37)/t18-,22-,23-,29?/m0/s1
InChIKeyVAGGAIXWJNZFBG-YFEKPBIVSA-N
XLogP3.85
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59475611
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
methyl (2S)-2-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-methylbutanoate
CID 25197691
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate (CID 59475625) is methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate is C=CC(C)(CC)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is VAGGAIXWJNZFBG-YFEKPBIVSA-N. The full InChI is InChI=1S/C29H42N4O6S/c1-9-29(7,10-2)40-17-23(33-27(37)39-28(4,5)6)25(35)31-18(3)24(34)32-22(26(36)38-8)15-19-16-30-21-14-12-11-13-20(19)21/h9,11-14,16,18,22-23,30H,1,10,15,17H2,2-8H3,(H,31,35)(H,32,34)(H,33,37)/t18-,22-,23-,29?/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 574.74 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-(3-methylpent-1-en-3-ylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 59475625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).