4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C30H37N5O7S — CID 22699627

IUPAC4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H37N5O7S/c1-43-14-13-23(28(39)35-25(30(41)42)15-18-7-3-2-4-8-18)33-29(40)24(34-27(38)21(31)11-12-26(36)37)16-19-17-32-22-10-6-5-9-20(19)22/h2-10,17,21,23-25,32H,11-16,31H2,1H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)(H,41,42)
InChIKeyFMTMPWWBPFYMNM-UHFFFAOYSA-N
MW611.72 g/mol
LogP1.44
Rot. Bonds17

About 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22699627) has the molecular formula C30H37N5O7S and a molecular weight of 611.72 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22699627
Molecular FormulaC30H37N5O7S
Molecular Weight611.72 g/mol
Exact Mass611.24
IUPAC Name4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H37N5O7S/c1-43-14-13-23(28(39)35-25(30(41)42)15-18-7-3-2-4-8-18)33-29(40)24(34-27(38)21(31)11-12-26(36)37)16-19-17-32-22-10-6-5-9-20(19)22/h2-10,17,21,23-25,32H,11-16,31H2,1H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)(H,41,42)
InChIKeyFMTMPWWBPFYMNM-UHFFFAOYSA-N
XLogP1.44
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 51.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22699619
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455528
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264792
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 11505976
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18312614
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22699624
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18312582
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18312316
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19947575
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 19998396
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22657218
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18311392

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22699627) is 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FMTMPWWBPFYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O7S/c1-43-14-13-23(28(39)35-25(30(41)42)15-18-7-3-2-4-8-18)33-29(40)24(34-27(38)21(31)11-12-26(36)37)16-19-17-32-22-10-6-5-9-20(19)22/h2-10,17,21,23-25,32H,11-16,31H2,1H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)(H,41,42).
What are the key properties of 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 611.72 g/mol, XLogP of 1.44, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22699627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).