methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate

C31H45N5O5S — CID 10555545

IUPACmethyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1
InChIInChI=1S/C31H45N5O5S/c1-18-9-8-10-19(2)36(18)31(40)35-27(21-13-14-21)29(38)34-26(28(37)33-25(15-16-42-5)30(39)41-4)17-23-20(3)32-24-12-7-6-11-22(23)24/h6-7,11-12,18-19,21,25-27,32H,8-10,13-17H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)/t18-,19+,25-,26-,27?/m1/s1
InChIKeyYCQCSTNXNPZLTO-GZKCMAJASA-N
MW599.80 g/mol
LogP3.67
Rot. Bonds12

About methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 10555545) has the molecular formula C31H45N5O5S and a molecular weight of 599.80 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID10555545
Molecular FormulaC31H45N5O5S
Molecular Weight599.80 g/mol
Exact Mass599.31
IUPAC Namemethyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1
InChIInChI=1S/C31H45N5O5S/c1-18-9-8-10-19(2)36(18)31(40)35-27(21-13-14-21)29(38)34-26(28(37)33-25(15-16-42-5)30(39)41-4)17-23-20(3)32-24-12-7-6-11-22(23)24/h6-7,11-12,18-19,21,25-27,32H,8-10,13-17H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)/t18-,19+,25-,26-,27?/m1/s1
InChIKeyYCQCSTNXNPZLTO-GZKCMAJASA-N
XLogP3.67
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.80
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate (CID 10555545) is methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1.
What is the InChIKey of methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YCQCSTNXNPZLTO-GZKCMAJASA-N. The full InChI is InChI=1S/C31H45N5O5S/c1-18-9-8-10-19(2)36(18)31(40)35-27(21-13-14-21)29(38)34-26(28(37)33-25(15-16-42-5)30(39)41-4)17-23-20(3)32-24-12-7-6-11-22(23)24/h6-7,11-12,18-19,21,25-27,32H,8-10,13-17H2,1-5H3,(H,33,37)(H,34,38)(H,35,40)/t18-,19+,25-,26-,27?/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 599.80 g/mol, XLogP of 3.67, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-2-[[2-cyclopropyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 10555545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).