(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C36H56N10O18S4 — CID 101261258

IUPAC(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H56N10O18S4/c1-15(47)39-16(33(57)58)2-6-26(50)41-21(12-66)30(54)45-18(35(61)62)4-8-28(52)43-23(14-68)32(56)46-19(36(63)64)5-9-27(51)42-22(13-67)31(55)44-17(34(59)60)3-7-25(49)40-20(11-65)29(53)38-10-24(37)48/h16-23,65-68H,2-14H2,1H3,(H2,37,48)(H,38,53)(H,39,47)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,44,55)(H,45,54)(H,46,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeySGCWRYSVUYAADM-FTQGCKHGSA-N
MW1045.16 g/mol
LogP-6.34
Rot. Bonds34

About (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101261258) has the molecular formula C36H56N10O18S4 and a molecular weight of 1045.16 g/mol. Its IUPAC name is (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID101261258
Molecular FormulaC36H56N10O18S4
Molecular Weight1045.16 g/mol
Exact Mass1044.27
IUPAC Name(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C36H56N10O18S4/c1-15(47)39-16(33(57)58)2-6-26(50)41-21(12-66)30(54)45-18(35(61)62)4-8-28(52)43-23(14-68)32(56)46-19(36(63)64)5-9-27(51)42-22(13-67)31(55)44-17(34(59)60)3-7-25(49)40-20(11-65)29(53)38-10-24(37)48/h16-23,65-68H,2-14H2,1H3,(H2,37,48)(H,38,53)(H,39,47)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,44,55)(H,45,54)(H,46,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeySGCWRYSVUYAADM-FTQGCKHGSA-N
XLogP-6.34
TPSA454.19 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.16
LogP ≤ 5-6.34
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic 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

(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 101429498
(2S)-2-acetamido-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 25063243
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
ethyl (2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-[[(2R)-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate
CID 101231922
2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
(4S)-4-acetamido-5-[[(2R)-1-[[2-[[(2R)-1-[[(2S)-4-carboxy-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 177034050
(2S)-5-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 10128589
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(3-hydroxypropanoylamino)-5-oxopentanoic acid
CID 144756136
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22653821
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18234301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 101261258) is (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SGCWRYSVUYAADM-FTQGCKHGSA-N. The full InChI is InChI=1S/C36H56N10O18S4/c1-15(47)39-16(33(57)58)2-6-26(50)41-21(12-66)30(54)45-18(35(61)62)4-8-28(52)43-23(14-68)32(56)46-19(36(63)64)5-9-27(51)42-22(13-67)31(55)44-17(34(59)60)3-7-25(49)40-20(11-65)29(53)38-10-24(37)48/h16-23,65-68H,2-14H2,1H3,(H2,37,48)(H,38,53)(H,39,47)(H,40,49)(H,41,50)(H,42,51)(H,43,52)(H,44,55)(H,45,54)(H,46,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1045.16 g/mol, XLogP of -6.34, 34 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[[(1S)-4-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101261258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).