(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C44H77N13O16S2 — CID 101102340

About (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101102340) has the molecular formula C44H77N13O16S2 and a molecular weight of 1108.31 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101102340
• Molecular Formula: C44H77N13O16S2
• Molecular Weight: 1108.31 g/mol
• Exact Mass: 1107.51
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CS)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C44H77N13O16S2/c1-19(2)14-26(40(69)56-34(21(5)58)43(72)54-28(17-74)36(47)65)52-38(67)24(10-8-9-13-45)50-31(62)16-48-37(66)27(15-30(46)61)53-39(68)25(11-12-32(63)64)51-42(71)33(20(3)4)55-44(73)35(22(6)59)57-41(70)29(18-75)49-23(7)60/h19-22,24-29,33-35,58-59,74-75H,8-18,45H2,1-7H3,(H2,46,61)(H2,47,65)(H,48,66)(H,49,60)(H,50,62)(H,51,71)(H,52,67)(H,53,68)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,63,64)/t21-,22-,24+,25+,26+,27+,28+,29+,33+,34+,35?/m1/s1
• InChIKey: YTDFNEOUMSLQKR-JBSSAGEGSA-N
• XLogP: -6.84
• TPSA: 480.96 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.31
LogP ≤ 5	-6.84
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 101102340) is (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CS)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YTDFNEOUMSLQKR-JBSSAGEGSA-N. The full InChI is InChI=1S/C44H77N13O16S2/c1-19(2)14-26(40(69)56-34(21(5)58)43(72)54-28(17-74)36(47)65)52-38(67)24(10-8-9-13-45)50-31(62)16-48-37(66)27(15-30(46)61)53-39(68)25(11-12-32(63)64)51-42(71)33(20(3)4)55-44(73)35(22(6)59)57-41(70)29(18-75)49-23(7)60/h19-22,24-29,33-35,58-59,74-75H,8-18,45H2,1-7H3,(H2,46,61)(H2,47,65)(H,48,66)(H,49,60)(H,50,62)(H,51,71)(H,52,67)(H,53,68)(H,54,72)(H,55,73)(H,56,69)(H,57,70)(H,63,64)/t21-,22-,24+,25+,26+,27+,28+,29+,33+,34+,35?/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1108.31 g/mol, XLogP of -6.84, 36 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101102340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).