(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid

C39H64N12O17S — CID 134824854

IUPAC(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C39H64N12O17S/c1-4-17(2)30(43)37(65)48-22(14-29(57)58)34(62)44-18(9-11-69-3)31(59)46-20(12-27(41)55)32(60)45-19(7-8-26(40)54)38(66)51-10-5-6-25(51)36(64)47-21(13-28(42)56)33(61)49-23(15-52)35(63)50-24(16-53)39(67)68/h17-25,30,52-53H,4-16,43H2,1-3H3,(H2,40,54)(H2,41,55)(H2,42,56)(H,44,62)(H,45,60)(H,46,59)(H,47,64)(H,48,65)(H,49,61)(H,50,63)(H,57,58)(H,67,68)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,30-/m0/s1
InChIKeyRJAPWMKHSIIUQU-MHVPYTGLSA-N
MW1005.07 g/mol
LogP-7.94
Rot. Bonds32

About (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 134824854) has the molecular formula C39H64N12O17S and a molecular weight of 1005.07 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID134824854
Molecular FormulaC39H64N12O17S
Molecular Weight1005.07 g/mol
Exact Mass1004.42
IUPAC Name(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C39H64N12O17S/c1-4-17(2)30(43)37(65)48-22(14-29(57)58)34(62)44-18(9-11-69-3)31(59)46-20(12-27(41)55)32(60)45-19(7-8-26(40)54)38(66)51-10-5-6-25(51)36(64)47-21(13-28(42)56)33(61)49-23(15-52)35(63)50-24(16-53)39(67)68/h17-25,30,52-53H,4-16,43H2,1-3H3,(H2,40,54)(H2,41,55)(H2,42,56)(H,44,62)(H,45,60)(H,46,59)(H,47,64)(H,48,65)(H,49,61)(H,50,63)(H,57,58)(H,67,68)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,30-/m0/s1
InChIKeyRJAPWMKHSIIUQU-MHVPYTGLSA-N
XLogP-7.94
TPSA494.36 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.07
LogP ≤ 5-7.94
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Analyze (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18501694
2-[[1-[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18294103
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18297242
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18482609
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
4-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18297299
2-[[2-[[2-[[1-[2-[[5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 171340853
(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 53372685
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175692056
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
3-amino-4-[2-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252221

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid (CID 134824854) is (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is RJAPWMKHSIIUQU-MHVPYTGLSA-N. The full InChI is InChI=1S/C39H64N12O17S/c1-4-17(2)30(43)37(65)48-22(14-29(57)58)34(62)44-18(9-11-69-3)31(59)46-20(12-27(41)55)32(60)45-19(7-8-26(40)54)38(66)51-10-5-6-25(51)36(64)47-21(13-28(42)56)33(61)49-23(15-52)35(63)50-24(16-53)39(67)68/h17-25,30,52-53H,4-16,43H2,1-3H3,(H2,40,54)(H2,41,55)(H2,42,56)(H,44,62)(H,45,60)(H,46,59)(H,47,64)(H,48,65)(H,49,61)(H,50,63)(H,57,58)(H,67,68)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,30-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1005.07 g/mol, XLogP of -7.94, 32 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134824854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).