6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide

C48H82N12O10 — CID 90692798

About 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide

6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide (PubChem CID 90692798) has the molecular formula C48H82N12O10 and a molecular weight of 987.26 g/mol. Its IUPAC name is 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide
• PubChem CID: 90692798
• Molecular Formula: C48H82N12O10
• Molecular Weight: 987.26 g/mol
• Exact Mass: 986.63
• IUPAC Name: 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(C)C)C(C)C)C(C)CC)C(=O)NCC(=O)NC(C)CC(N)=O
• InChI: InChI=1S/C48H82N12O10/c1-11-28(7)40(45(67)52-24-36(62)54-30(9)22-35(51)61)59-43(65)33(20-16-17-21-49)55-37(63)25-53-46(68)41(29(8)12-2)60-48(70)39(27(5)6)58-47(69)38(26(3)4)57-44(66)34(56-42(64)31(10)50)23-32-18-14-13-15-19-32/h13-15,18-19,26-31,33-34,38-41H,11-12,16-17,20-25,49-50H2,1-10H3,(H2,51,61)(H,52,67)(H,53,68)(H,54,62)(H,55,63)(H,56,64)(H,57,66)(H,58,69)(H,59,65)(H,60,70)
• InChIKey: CDWWGIJILDKQEU-UHFFFAOYSA-N
• XLogP: -1.37
• TPSA: 357.03 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.26
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide?

The IUPAC name of 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide (CID 90692798) is 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide.

What is the SMILES notation for 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide?

The canonical SMILES for 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide is CCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(C)C)C(C)C)C(C)CC)C(=O)NCC(=O)NC(C)CC(N)=O.

What is the InChIKey of 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide?

The InChIKey is CDWWGIJILDKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H82N12O10/c1-11-28(7)40(45(67)52-24-36(62)54-30(9)22-35(51)61)59-43(65)33(20-16-17-21-49)55-37(63)25-53-46(68)41(29(8)12-2)60-48(70)39(27(5)6)58-47(69)38(26(3)4)57-44(66)34(56-42(64)31(10)50)23-32-18-14-13-15-19-32/h13-15,18-19,26-31,33-34,38-41H,11-12,16-17,20-25,49-50H2,1-10H3,(H2,51,61)(H,52,67)(H,53,68)(H,54,62)(H,55,63)(H,56,64)(H,57,66)(H,58,69)(H,59,65)(H,60,70).

What are the key properties of 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide?

6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide has a molecular weight of 987.26 g/mol, XLogP of -1.37, 32 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[1-[[2-[(4-amino-4-oxobutan-2-yl)amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 90692798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).