(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C31H46N8O15 — CID 175704969

IUPAC(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H46N8O15/c1-14(43)24(39-27(49)18(10-22(33)44)35-25(47)16(32)11-40)30(52)38-21(13-42)28(50)34-17(7-8-23(45)46)26(48)37-20(12-41)29(51)36-19(31(53)54)9-15-5-3-2-4-6-15/h2-6,14,16-21,24,40-43H,7-13,32H2,1H3,(H2,33,44)(H,34,50)(H,35,47)(H,36,51)(H,37,48)(H,38,52)(H,39,49)(H,45,46)(H,53,54)/t14-,16+,17+,18+,19+,20+,21+,24+/m1/s1
InChIKeyGVADTWABQOFAGM-FOVRIOPYSA-N
MW770.75 g/mol
LogP-7.35
Rot. Bonds24

About (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175704969) has the molecular formula C31H46N8O15 and a molecular weight of 770.75 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175704969
Molecular FormulaC31H46N8O15
Molecular Weight770.75 g/mol
Exact Mass770.31
IUPAC Name(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H46N8O15/c1-14(43)24(39-27(49)18(10-22(33)44)35-25(47)16(32)11-40)30(52)38-21(13-42)28(50)34-17(7-8-23(45)46)26(48)37-20(12-41)29(51)36-19(31(53)54)9-15-5-3-2-4-6-15/h2-6,14,16-21,24,40-43H,7-13,32H2,1H3,(H2,33,44)(H,34,50)(H,35,47)(H,36,51)(H,37,48)(H,38,52)(H,39,49)(H,45,46)(H,53,54)/t14-,16+,17+,18+,19+,20+,21+,24+/m1/s1
InChIKeyGVADTWABQOFAGM-FOVRIOPYSA-N
XLogP-7.35
TPSA399.23 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.75
LogP ≤ 5-7.35
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoic acid
CID 22654406
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18743762
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
(4S)-5-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 101389364
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 71553516
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253202
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 10285048
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15942699
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18742634
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 175780601
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 10123256
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 175704969) is (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is GVADTWABQOFAGM-FOVRIOPYSA-N. The full InChI is InChI=1S/C31H46N8O15/c1-14(43)24(39-27(49)18(10-22(33)44)35-25(47)16(32)11-40)30(52)38-21(13-42)28(50)34-17(7-8-23(45)46)26(48)37-20(12-41)29(51)36-19(31(53)54)9-15-5-3-2-4-6-15/h2-6,14,16-21,24,40-43H,7-13,32H2,1H3,(H2,33,44)(H,34,50)(H,35,47)(H,36,51)(H,37,48)(H,38,52)(H,39,49)(H,45,46)(H,53,54)/t14-,16+,17+,18+,19+,20+,21+,24+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 770.75 g/mol, XLogP of -7.35, 24 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175704969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).