(3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C63H109N17O23S4 — CID 155817501

About (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155817501) has the molecular formula C63H109N17O23S4 and a molecular weight of 1600.93 g/mol. Its IUPAC name is (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155817501
• Molecular Formula: C63H109N17O23S4
• Molecular Weight: 1600.93 g/mol
• Exact Mass: 1599.68
• IUPAC Name: (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C63H109N17O23S4/c1-26(2)15-35(54(93)72-38(18-29(7)8)58(97)79-49(31(10)83)62(101)75-37(17-28(5)6)56(95)78-43(25-107)63(102)103)71-57(96)39(19-47(87)88)74-53(92)33(11-13-44(65)84)69-52(91)34(12-14-45(66)85)70-61(100)48(30(9)82)80-60(99)41(23-105)68-46(86)20-67-51(90)40(21-81)76-55(94)36(16-27(3)4)73-59(98)42(24-106)77-50(89)32(64)22-104/h26-43,48-49,81-83,104-107H,11-25,64H2,1-10H3,(H2,65,84)(H2,66,85)(H,67,90)(H,68,86)(H,69,91)(H,70,100)(H,71,96)(H,72,93)(H,73,98)(H,74,92)(H,75,101)(H,76,94)(H,77,89)(H,78,95)(H,79,97)(H,80,99)(H,87,88)(H,102,103)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,48+,49+/m1/s1
• InChIKey: ORZUJWXQUJEDHD-VGYPRHCQSA-N
• XLogP: -8.52
• TPSA: 654.89 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 26
• Rotatable Bonds: 52
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.93
LogP ≤ 5	-8.52
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 155817501) is (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is ORZUJWXQUJEDHD-VGYPRHCQSA-N. The full InChI is InChI=1S/C63H109N17O23S4/c1-26(2)15-35(54(93)72-38(18-29(7)8)58(97)79-49(31(10)83)62(101)75-37(17-28(5)6)56(95)78-43(25-107)63(102)103)71-57(96)39(19-47(87)88)74-53(92)33(11-13-44(65)84)69-52(91)34(12-14-45(66)85)70-61(100)48(30(9)82)80-60(99)41(23-105)68-46(86)20-67-51(90)40(21-81)76-55(94)36(16-27(3)4)73-59(98)42(24-106)77-50(89)32(64)22-104/h26-43,48-49,81-83,104-107H,11-25,64H2,1-10H3,(H2,65,84)(H2,66,85)(H,67,90)(H,68,86)(H,69,91)(H,70,100)(H,71,96)(H,72,93)(H,73,98)(H,74,92)(H,75,101)(H,76,94)(H,77,89)(H,78,95)(H,79,97)(H,80,99)(H,87,88)(H,102,103)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,48+,49+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1600.93 g/mol, XLogP of -8.52, 52 rotatable bonds, 26 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155817501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).