(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C41H58N8O17S — CID 10260329

IUPAC(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CSC(C)(C)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H58N8O17S/c1-19(2)31(48-34(59)22(42)11-13-27(50)51)37(62)46-25(17-30(56)57)39(64)49-18-67-41(4,5)32(49)38(63)45-24(16-29(54)55)36(61)43-20(3)33(58)44-23(12-14-28(52)53)35(60)47-26(40(65)66)15-21-9-7-6-8-10-21/h6-10,19-20,22-26,31-32H,11-18,42H2,1-5H3,(H,43,61)(H,44,58)(H,45,63)(H,46,62)(H,47,60)(H,48,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,65,66)/t20-,22-,23-,24-,25-,26-,31-,32?/m0/s1
InChIKeyWJLJEOIOFDEYAY-CNLZRNCASA-N
MW967.02 g/mol
LogP-2.42
Rot. Bonds27

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10260329) has the molecular formula C41H58N8O17S and a molecular weight of 967.02 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID10260329
Molecular FormulaC41H58N8O17S
Molecular Weight967.02 g/mol
Exact Mass966.36
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CSC(C)(C)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C41H58N8O17S/c1-19(2)31(48-34(59)22(42)11-13-27(50)51)37(62)46-25(17-30(56)57)39(64)49-18-67-41(4,5)32(49)38(63)45-24(16-29(54)55)36(61)43-20(3)33(58)44-23(12-14-28(52)53)35(60)47-26(40(65)66)15-21-9-7-6-8-10-21/h6-10,19-20,22-26,31-32H,11-18,42H2,1-5H3,(H,43,61)(H,44,58)(H,45,63)(H,46,62)(H,47,60)(H,48,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,65,66)/t20-,22-,23-,24-,25-,26-,31-,32?/m0/s1
InChIKeyWJLJEOIOFDEYAY-CNLZRNCASA-N
XLogP-2.42
TPSA407.43 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.02
LogP ≤ 5-2.42
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248892
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053
5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479155
4-amino-5-[[1-[[1-[[4-[[3-carboxy-1-[[1-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 75014627
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56833219
4-amino-5-[[1-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700225
4-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18246620
5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 22659770
4-amino-5-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264440
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(4R)-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 89315383
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2,3-dibromophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 56832540

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10260329) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CSC(C)(C)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WJLJEOIOFDEYAY-CNLZRNCASA-N. The full InChI is InChI=1S/C41H58N8O17S/c1-19(2)31(48-34(59)22(42)11-13-27(50)51)37(62)46-25(17-30(56)57)39(64)49-18-67-41(4,5)32(49)38(63)45-24(16-29(54)55)36(61)43-20(3)33(58)44-23(12-14-28(52)53)35(60)47-26(40(65)66)15-21-9-7-6-8-10-21/h6-10,19-20,22-26,31-32H,11-18,42H2,1-5H3,(H,43,61)(H,44,58)(H,45,63)(H,46,62)(H,47,60)(H,48,59)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,65,66)/t20-,22-,23-,24-,25-,26-,31-,32?/m0/s1.
What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 967.02 g/mol, XLogP of -2.42, 27 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10260329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).