4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

C56H95N13O21S2 — CID 135250988

About 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid

4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 135250988) has the molecular formula C56H95N13O21S2 and a molecular weight of 1350.58 g/mol. Its IUPAC name is 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 135250988
• Molecular Formula: C56H95N13O21S2
• Molecular Weight: 1350.58 g/mol
• Exact Mass: 1349.62
• IUPAC Name: 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CC1CCC(O)CC1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)C1CCC(CCSC2OC(CO)C(O)C(O)C2O)CC1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C56H95N13O21S2/c1-26(2)19-34(50(84)69-38(25-91)54(88)89)65-48(82)32(5-4-17-60-56(58)59)63-49(83)33(14-15-40(57)73)64-51(85)35(20-29-8-12-31(72)13-9-29)66-52(86)36(21-42(75)76)67-53(87)37(23-70)68-46(80)27(3)62-41(74)22-61-47(81)30-10-6-28(7-11-30)16-18-92-55-45(79)44(78)43(77)39(24-71)90-55/h26-39,43-45,55,70-72,77-79,91H,4-25H2,1-3H3,(H2,57,73)(H,61,81)(H,62,74)(H,63,83)(H,64,85)(H,65,82)(H,66,86)(H,67,87)(H,68,80)(H,69,84)(H,75,76)(H,88,89)(H4,58,59,60)
• InChIKey: HALIVRAVXRPASZ-UHFFFAOYSA-N
• XLogP: -6.48
• TPSA: 574.60 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.58
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 135250988) is 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CC1CCC(O)CC1)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C)NC(=O)CNC(=O)C1CCC(CCSC2OC(CO)C(O)C(O)C2O)CC1)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is HALIVRAVXRPASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H95N13O21S2/c1-26(2)19-34(50(84)69-38(25-91)54(88)89)65-48(82)32(5-4-17-60-56(58)59)63-49(83)33(14-15-40(57)73)64-51(85)35(20-29-8-12-31(72)13-9-29)66-52(86)36(21-42(75)76)67-53(87)37(23-70)68-46(80)27(3)62-41(74)22-61-47(81)30-10-6-28(7-11-30)16-18-92-55-45(79)44(78)43(77)39(24-71)90-55/h26-39,43-45,55,70-72,77-79,91H,4-25H2,1-3H3,(H2,57,73)(H,61,81)(H,62,74)(H,63,83)(H,64,85)(H,65,82)(H,66,86)(H,67,87)(H,68,80)(H,69,84)(H,75,76)(H,88,89)(H4,58,59,60).

What are the key properties of 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid?

4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1350.58 g/mol, XLogP of -6.48, 39 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[5-amino-1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxycyclohexyl)-1-oxopropan-2-yl]amino]-3-[[3-hydroxy-2-[2-[[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]cyclohexanecarbonyl]amino]acetyl]amino]propanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 135250988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).