N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide

C52H82N16O13S — CID 22179235

About N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide

N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide (PubChem CID 22179235) has the molecular formula C52H82N16O13S and a molecular weight of 1171.39 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
• PubChem CID: 22179235
• Molecular Formula: C52H82N16O13S
• Molecular Weight: 1171.39 g/mol
• Exact Mass: 1170.60
• IUPAC Name: N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O
• InChI: InChI=1S/C52H82N16O13S/c1-6-28(4)42(50(80)59-26-41(72)61-33(22-27(2)3)46(76)62-30(43(55)73)18-21-82-5)67-48(78)34(23-29-12-8-7-9-13-29)64-44(74)31(14-10-19-58-52(56)57)63-47(77)35(24-38(53)69)65-49(79)37-15-11-20-68(37)51(81)36(25-39(54)70)66-45(75)32-16-17-40(71)60-32/h7-9,12-13,27-28,30-37,42H,6,10-11,14-26H2,1-5H3,(H2,53,69)(H2,54,70)(H2,55,73)(H,59,80)(H,60,71)(H,61,72)(H,62,76)(H,63,77)(H,64,74)(H,65,79)(H,66,75)(H,67,78)(H4,56,57,58)
• InChIKey: GGIXGYYACCFXOQ-UHFFFAOYSA-N
• XLogP: -4.86
• TPSA: 475.88 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.39
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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 N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

The IUPAC name of N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide (CID 22179235) is N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide.

What is the SMILES notation for N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

The canonical SMILES for N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(N)=O)NC(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O.

What is the InChIKey of N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

The InChIKey is GGIXGYYACCFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82N16O13S/c1-6-28(4)42(50(80)59-26-41(72)61-33(22-27(2)3)46(76)62-30(43(55)73)18-21-82-5)67-48(78)34(23-29-12-8-7-9-13-29)64-44(74)31(14-10-19-58-52(56)57)63-47(77)35(24-38(53)69)65-49(79)37-15-11-20-68(37)51(81)36(25-39(54)70)66-45(75)32-16-17-40(71)60-32/h7-9,12-13,27-28,30-37,42H,6,10-11,14-26H2,1-5H3,(H2,53,69)(H2,54,70)(H2,55,73)(H,59,80)(H,60,71)(H,61,72)(H,62,76)(H,63,77)(H,64,74)(H,65,79)(H,66,75)(H,67,78)(H4,56,57,58).

What are the key properties of N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide?

N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide has a molecular weight of 1171.39 g/mol, XLogP of -4.86, 35 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[1-[4-amino-4-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanediamide is sourced from PubChem (CID 22179235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).