6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide

C46H84N12O12 — CID 90775563

IUPAC6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide
SMILESCC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O.CC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O
InChIInChI=1S/2C23H42N6O6/c2*1-16(22(24)34)8-4-6-11-27-19(31)14-29(21(33)10-13-26-18(3)30)15-20(32)28-12-7-5-9-17(2)23(25)35/h2*16-17H,4-15H2,1-3H3,(H2,24,34)(H2,25,35)(H,26,30)(H,27,31)(H,28,32)
InChIKeyKZIQGKGGCKDTQY-UHFFFAOYSA-N
MW997.25 g/mol
LogP-1.69
Rot. Bonds38

About 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide

6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide (PubChem CID 90775563) has the molecular formula C46H84N12O12 and a molecular weight of 997.25 g/mol. Its IUPAC name is 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide.

Molecular Properties

Compound Name6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide
PubChem CID90775563
Molecular FormulaC46H84N12O12
Molecular Weight997.25 g/mol
Exact Mass996.63
IUPAC Name6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide
SMILESCC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O.CC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O
InChIInChI=1S/2C23H42N6O6/c2*1-16(22(24)34)8-4-6-11-27-19(31)14-29(21(33)10-13-26-18(3)30)15-20(32)28-12-7-5-9-17(2)23(25)35/h2*16-17H,4-15H2,1-3H3,(H2,24,34)(H2,25,35)(H,26,30)(H,27,31)(H,28,32)
InChIKeyKZIQGKGGCKDTQY-UHFFFAOYSA-N
XLogP-1.69
TPSA387.58 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.25
LogP ≤ 5-1.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide with MolForge

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Related Compounds

(2S)-6-[[2-[[2-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-methylhexanamide
CID 91281106
6-[[2-[3-acetamidopropanoyl-[2-[[6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-oxoethyl]amino]acetyl]amino]-2-(propan-2-ylamino)hexanamide
CID 158594043
methyl N-[(2S)-1-[[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 158005504
methyl N-[3-[bis[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate;methyl N-[3-[bis[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]carbamate
CID 159349215
methyl N-[(2S)-1-[[3-[[2-[(6-amino-5-cyclopropyl-6-oxohexyl)amino]-2-oxoethyl]-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89460183
(2R)-6-[[2-[[2-[(5-amino-4-methyl-5-oxopent-3-enyl)amino]-2-oxoethyl]-[3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoyl]amino]acetyl]amino]-2-cyclopropylhexanamide;methane
CID 158210028
methyl N-[(2S)-1-[[3-[[2-[[6-amino-5-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]-[2-[[5-amino-4-(methylamino)-5-oxopentyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58455940
acetamide;N,N-bis[2-(butylamino)-2-oxoethyl]butanamide
CID 143730813
CID 89108510
CID 89108510
6-[(2-aminooxyacetyl)amino]-2-methylhexanamide;molecular hydrogen
CID 159782051
N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]acetamide
CID 134583654
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide?
The IUPAC name of 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide (CID 90775563) is 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide.
What is the SMILES notation for 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide?
The canonical SMILES for 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide is CC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O.CC(=O)NCCC(=O)N(CC(=O)NCCCCC(C)C(N)=O)CC(=O)NCCCCC(C)C(N)=O.
What is the InChIKey of 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide?
The InChIKey is KZIQGKGGCKDTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H42N6O6/c2*1-16(22(24)34)8-4-6-11-27-19(31)14-29(21(33)10-13-26-18(3)30)15-20(32)28-12-7-5-9-17(2)23(25)35/h2*16-17H,4-15H2,1-3H3,(H2,24,34)(H2,25,35)(H,26,30)(H,27,31)(H,28,32).
What are the key properties of 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide?
6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide has a molecular weight of 997.25 g/mol, XLogP of -1.69, 38 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-acetamidopropanoyl-[2-[(6-amino-5-methyl-6-oxohexyl)amino]-2-oxoethyl]amino]acetyl]amino]-2-methylhexanamide is sourced from PubChem (CID 90775563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).