4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene

C40H47N5O11 — CID 70102318

IUPAC4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)C.c1ccc2ccccc2c1
InChIInChI=1S/C30H39N5O11.C10H8/c1-15(2)27(30(45)34-22(12-26(41)42)24(38)14-46-17(4)37)35-28(43)21(9-10-25(39)40)33-29(44)23(32-16(3)36)11-18-13-31-20-8-6-5-7-19(18)20;1-2-6-10-8-4-3-7-9(10)5-1/h5-8,13,15,21-23,27,31H,9-12,14H2,1-4H3,(H,32,36)(H,33,44)(H,34,45)(H,35,43)(H,39,40)(H,41,42);1-8H
InChIKeyZGCZRCTVQSZKGR-UHFFFAOYSA-N
MW773.84 g/mol
LogP2.64
Rot. Bonds18

About 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene

4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene (PubChem CID 70102318) has the molecular formula C40H47N5O11 and a molecular weight of 773.84 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene.

Molecular Properties

Compound Name4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene
PubChem CID70102318
Molecular FormulaC40H47N5O11
Molecular Weight773.84 g/mol
Exact Mass773.33
IUPAC Name4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)C.c1ccc2ccccc2c1
InChIInChI=1S/C30H39N5O11.C10H8/c1-15(2)27(30(45)34-22(12-26(41)42)24(38)14-46-17(4)37)35-28(43)21(9-10-25(39)40)33-29(44)23(32-16(3)36)11-18-13-31-20-8-6-5-7-19(18)20;1-2-6-10-8-4-3-7-9(10)5-1/h5-8,13,15,21-23,27,31H,9-12,14H2,1-4H3,(H,32,36)(H,33,44)(H,34,45)(H,35,43)(H,39,40)(H,41,42);1-8H
InChIKeyZGCZRCTVQSZKGR-UHFFFAOYSA-N
XLogP2.64
TPSA250.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.84
LogP ≤ 52.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 19074157
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 102041697
4-amino-5-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264044
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(2S)-1-(2-carboxyethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 70078735
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19943365
2-[[2-[[2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 22737609
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoic acid
CID 70093474
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
(4S)-4-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175927708
3-(2-aminopropanoylamino)-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18234171
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
CID 19940975
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699760

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene?
The IUPAC name of 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene (CID 70102318) is 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene.
What is the SMILES notation for 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene?
The canonical SMILES for 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)COC(C)=O)C(C)C.c1ccc2ccccc2c1.
What is the InChIKey of 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene?
The InChIKey is ZGCZRCTVQSZKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O11.C10H8/c1-15(2)27(30(45)34-22(12-26(41)42)24(38)14-46-17(4)37)35-28(43)21(9-10-25(39)40)33-29(44)23(32-16(3)36)11-18-13-31-20-8-6-5-7-19(18)20;1-2-6-10-8-4-3-7-9(10)5-1/h5-8,13,15,21-23,27,31H,9-12,14H2,1-4H3,(H,32,36)(H,33,44)(H,34,45)(H,35,43)(H,39,40)(H,41,42);1-8H.
What are the key properties of 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene?
4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene has a molecular weight of 773.84 g/mol, XLogP of 2.64, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-[(4-acetyloxy-1-carboxy-3-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;naphthalene is sourced from PubChem (CID 70102318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).