(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C44H70N14O16S — CID 175827762

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 175827762) has the molecular formula C44H70N14O16S and a molecular weight of 1083.19 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 175827762
• Molecular Formula: C44H70N14O16S
• Molecular Weight: 1083.19 g/mol
• Exact Mass: 1082.48
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C
• InChI: InChI=1S/C44H70N14O16S/c1-22(2)36(57-33(61)20-49-38(67)26(9-10-34(62)63)54-39(68)25(7-4-5-12-45)53-37(66)24(46)11-14-75-3)42(71)55-28(17-35(64)65)43(72)58-13-6-8-30(58)41(70)50-19-32(60)52-27(16-31(47)59)40(69)56-29(44(73)74)15-23-18-48-21-51-23/h18,21-22,24-30,36H,4-17,19-20,45-46H2,1-3H3,(H2,47,59)(H,48,51)(H,49,67)(H,50,70)(H,52,60)(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,61)(H,62,63)(H,64,65)(H,73,74)/t24-,25-,26-,27-,28-,29-,30-,36-/m0/s1
• InChIKey: OYVQIRYVHCYZAR-IQBYJVNHSA-N
• XLogP: -5.75
• TPSA: 488.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.19
LogP ≤ 5	-5.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 175827762) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is OYVQIRYVHCYZAR-IQBYJVNHSA-N. The full InChI is InChI=1S/C44H70N14O16S/c1-22(2)36(57-33(61)20-49-38(67)26(9-10-34(62)63)54-39(68)25(7-4-5-12-45)53-37(66)24(46)11-14-75-3)42(71)55-28(17-35(64)65)43(72)58-13-6-8-30(58)41(70)50-19-32(60)52-27(16-31(47)59)40(69)56-29(44(73)74)15-23-18-48-21-51-23/h18,21-22,24-30,36H,4-17,19-20,45-46H2,1-3H3,(H2,47,59)(H,48,51)(H,49,67)(H,50,70)(H,52,60)(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,61)(H,62,63)(H,64,65)(H,73,74)/t24-,25-,26-,27-,28-,29-,30-,36-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1083.19 g/mol, XLogP of -5.75, 35 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175827762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).