(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C32H38N6O12 — CID 11707430

IUPAC(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C32H38N6O12/c33-20(9-10-26(41)42)28(45)35-23(12-17-14-34-21-4-2-1-3-19(17)21)30(47)37-24(13-27(43)44)31(48)36-22(11-16-5-7-18(40)8-6-16)29(46)38-25(15-39)32(49)50/h1-8,14,20,22-25,34,39-40H,9-13,15,33H2,(H,35,45)(H,36,48)(H,37,47)(H,38,46)(H,41,42)(H,43,44)(H,49,50)/t20-,22-,23-,24-,25-/m0/s1
InChIKeyCLDNABTYYFLGNO-NPJMLQJUSA-N
MW698.69 g/mol
LogP-1.66
Rot. Bonds19

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11707430) has the molecular formula C32H38N6O12 and a molecular weight of 698.69 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11707430
Molecular FormulaC32H38N6O12
Molecular Weight698.69 g/mol
Exact Mass698.25
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C32H38N6O12/c33-20(9-10-26(41)42)28(45)35-23(12-17-14-34-21-4-2-1-3-19(17)21)30(47)37-24(13-27(43)44)31(48)36-22(11-16-5-7-18(40)8-6-16)29(46)38-25(15-39)32(49)50/h1-8,14,20,22-25,34,39-40H,9-13,15,33H2,(H,35,45)(H,36,48)(H,37,47)(H,38,46)(H,41,42)(H,43,44)(H,49,50)/t20-,22-,23-,24-,25-/m0/s1
InChIKeyCLDNABTYYFLGNO-NPJMLQJUSA-N
XLogP-1.66
TPSA310.57 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 5-1.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699752
4-amino-5-[[4-carboxy-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264797
4-amino-5-[[1-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700112
(4S)-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11978879
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699990
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248876
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 19951582
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19949596
5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18483672
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 145458784
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10284031
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 19947598

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11707430) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is CLDNABTYYFLGNO-NPJMLQJUSA-N. The full InChI is InChI=1S/C32H38N6O12/c33-20(9-10-26(41)42)28(45)35-23(12-17-14-34-21-4-2-1-3-19(17)21)30(47)37-24(13-27(43)44)31(48)36-22(11-16-5-7-18(40)8-6-16)29(46)38-25(15-39)32(49)50/h1-8,14,20,22-25,34,39-40H,9-13,15,33H2,(H,35,45)(H,36,48)(H,37,47)(H,38,46)(H,41,42)(H,43,44)(H,49,50)/t20-,22-,23-,24-,25-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 698.69 g/mol, XLogP of -1.66, 19 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11707430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).