(3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C55H92N18O16S — CID 73346775

About (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73346775) has the molecular formula C55H92N18O16S and a molecular weight of 1293.52 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 73346775
• Molecular Formula: C55H92N18O16S
• Molecular Weight: 1293.52 g/mol
• Exact Mass: 1292.67
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(N)=O
• InChI: InChI=1S/C55H92N18O16S/c1-7-28(3)44(46(60)80)71-52(86)38(24-57)70-48(82)33(15-17-41(59)76)65-42(77)26-62-47(81)32(14-16-40(58)75)66-50(84)36(22-31-25-61-27-63-31)69-53(87)39-13-11-20-73(39)55(89)35(12-9-10-19-56)67-54(88)45(29(4)8-2)72-51(85)37(23-43(78)79)68-49(83)34(18-21-90-6)64-30(5)74/h25,27-29,32-39,44-45H,7-24,26,56-57H2,1-6H3,(H2,58,75)(H2,59,76)(H2,60,80)(H,61,63)(H,62,81)(H,64,74)(H,65,77)(H,66,84)(H,67,88)(H,68,83)(H,69,87)(H,70,82)(H,71,86)(H,72,85)(H,78,79)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1
• InChIKey: LAOFBBAGISVJQJ-UTFRMVCXSA-N
• XLogP: -6.13
• TPSA: 558.60 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 43
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.52
LogP ≤ 5	-6.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 73346775) is (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CN)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)CC)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LAOFBBAGISVJQJ-UTFRMVCXSA-N. The full InChI is InChI=1S/C55H92N18O16S/c1-7-28(3)44(46(60)80)71-52(86)38(24-57)70-48(82)33(15-17-41(59)76)65-42(77)26-62-47(81)32(14-16-40(58)75)66-50(84)36(22-31-25-61-27-63-31)69-53(87)39-13-11-20-73(39)55(89)35(12-9-10-19-56)67-54(88)45(29(4)8-2)72-51(85)37(23-43(78)79)68-49(83)34(18-21-90-6)64-30(5)74/h25,27-29,32-39,44-45H,7-24,26,56-57H2,1-6H3,(H2,58,75)(H2,59,76)(H2,60,80)(H,61,63)(H,62,81)(H,64,74)(H,65,77)(H,66,84)(H,67,88)(H,68,83)(H,69,87)(H,70,82)(H,71,86)(H,72,85)(H,78,79)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1293.52 g/mol, XLogP of -6.13, 43 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-4-[[(2S,3S)-1-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[(2S)-5-amino-1-[[(2S)-3-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73346775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).