2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

C53H94N14O17S — CID 159401738

About 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide

2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide (PubChem CID 159401738) has the molecular formula C53H94N14O17S and a molecular weight of 1231.48 g/mol. Its IUPAC name is 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
• PubChem CID: 159401738
• Molecular Formula: C53H94N14O17S
• Molecular Weight: 1231.48 g/mol
• Exact Mass: 1230.66
• IUPAC Name: 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide
• SMILES: CCC(=O)C(CC(C)C)NC(=O)CCC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(CCSC)CC(=O)C(CCCCN)NC(C)=O)C(C)CC
• InChI: InChI=1S/C53H94N14O17S/c1-8-29(5)45(52(84)66-39(27-71)51(83)65-38(26-70)50(82)64-37(25-69)49(81)63-36(24-68)41(74)15-16-44(77)60-34(21-28(3)4)40(73)9-2)67-47(79)33(14-12-19-58-53(56)57)61-48(80)35(23-43(55)76)62-46(78)31(17-20-85-7)22-42(75)32(59-30(6)72)13-10-11-18-54/h28-29,31-39,45,68-71H,8-27,54H2,1-7H3,(H2,55,76)(H,59,72)(H,60,77)(H,61,80)(H,62,78)(H,63,81)(H,64,82)(H,65,83)(H,66,84)(H,67,79)(H4,56,57,58)
• InChIKey: HBUQPLUMROLTRY-UHFFFAOYSA-N
• XLogP: -5.85
• TPSA: 527.54 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.48
LogP ≤ 5	-5.85
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?

The IUPAC name of 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide (CID 159401738) is 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide.

What is the SMILES notation for 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?

The canonical SMILES for 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide is CCC(=O)C(CC(C)C)NC(=O)CCC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C(CCSC)CC(=O)C(CCCCN)NC(C)=O)C(C)CC.

What is the InChIKey of 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?

The InChIKey is HBUQPLUMROLTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94N14O17S/c1-8-29(5)45(52(84)66-39(27-71)51(83)65-38(26-70)50(82)64-37(25-69)49(81)63-36(24-68)41(74)15-16-44(77)60-34(21-28(3)4)40(73)9-2)67-47(79)33(14-12-19-58-53(56)57)61-48(80)35(23-43(55)76)62-46(78)31(17-20-85-7)22-42(75)32(59-30(6)72)13-10-11-18-54/h28-29,31-39,45,68-71H,8-27,54H2,1-7H3,(H2,55,76)(H,59,72)(H,60,77)(H,61,80)(H,62,78)(H,63,81)(H,64,82)(H,65,83)(H,66,84)(H,67,79)(H4,56,57,58).

What are the key properties of 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide?

2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide has a molecular weight of 1231.48 g/mol, XLogP of -5.85, 46 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-acetamido-9-amino-2-(2-methylsulfanylethyl)-4-oxononanoyl]amino]-N-[5-(diaminomethylideneamino)-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[1-hydroxy-6-[(2-methyl-5-oxoheptan-4-yl)amino]-3,6-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]butanediamide is sourced from PubChem (CID 159401738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).