(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C38H63N11O17S4 — CID 11378214

About (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11378214) has the molecular formula C38H63N11O17S4 and a molecular weight of 1074.25 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11378214
• Molecular Formula: C38H63N11O17S4
• Molecular Weight: 1074.25 g/mol
• Exact Mass: 1073.33
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C38H63N11O17S4/c1-69-11-9-21(42-30(57)17(39)15-67)34(61)43-19(4-7-27(41)52)33(60)48-24(14-50)37(64)45-20(5-8-28(53)54)32(59)47-23(13-29(55)56)36(63)44-18(3-6-26(40)51)31(58)46-22(10-12-70-2)35(62)49-25(16-68)38(65)66/h17-25,50,67-68H,3-16,39H2,1-2H3,(H2,40,51)(H2,41,52)(H,42,57)(H,43,61)(H,44,63)(H,45,64)(H,46,58)(H,47,59)(H,48,60)(H,49,62)(H,53,54)(H,55,56)(H,65,66)/t17-,18-,19-,20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: NKVKMULRXRBJGS-UMTCVLDUSA-N
• XLogP: -6.49
• TPSA: 477.13 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.25
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11378214) is (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NKVKMULRXRBJGS-UMTCVLDUSA-N. The full InChI is InChI=1S/C38H63N11O17S4/c1-69-11-9-21(42-30(57)17(39)15-67)34(61)43-19(4-7-27(41)52)33(60)48-24(14-50)37(64)45-20(5-8-28(53)54)32(59)47-23(13-29(55)56)36(63)44-18(3-6-26(40)51)31(58)46-22(10-12-70-2)35(62)49-25(16-68)38(65)66/h17-25,50,67-68H,3-16,39H2,1-2H3,(H2,40,51)(H2,41,52)(H,42,57)(H,43,61)(H,44,63)(H,45,64)(H,46,58)(H,47,59)(H,48,60)(H,49,62)(H,53,54)(H,55,56)(H,65,66)/t17-,18-,19-,20-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1074.25 g/mol, XLogP of -6.49, 37 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11378214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).