2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one

C83H164N12O8 — CID 164975109

About 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one

2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one (PubChem CID 164975109) has the molecular formula C83H164N12O8 and a molecular weight of 1458.30 g/mol. Its IUPAC name is 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one.

Molecular Properties

• Compound Name: 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one
• PubChem CID: 164975109
• Molecular Formula: C83H164N12O8
• Molecular Weight: 1458.30 g/mol
• Exact Mass: 1457.28
• IUPAC Name: 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one
• SMILES: C.C.C.C.C.C.C.CC(C)NC(C)(C)C(=O)C(C)C.CC(C)NCC(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C
• InChI: InChI=1S/2C17H24N2O.2C12H25N3O2.C10H21NO.C8H17NO.7CH4/c2*1-11(2)17(20)16(19-12(3)4)9-13-10-18-15-8-6-5-7-14(13)15;2*1-8(2)11(16)10(15-9(3)4)6-5-7-14-12(13)17;1-7(2)9(12)10(5,6)11-8(3)4;1-6(2)8(10)5-9-7(3)4;;;;;;;/h2*5-8,10-12,16,18-19H,9H2,1-4H3;2*8-10,15H,5-7H2,1-4H3,(H3,13,14,17);7-8,11H,1-6H3;6-7,9H,5H2,1-4H3;7*1H4/t2*16-;2*10-;;;;;;;;;/m0000........./s1
• InChIKey: DQZRMHZRWGCXNF-GJBFHAJPSA-N
• XLogP: 16.31
• TPSA: 316.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.30
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one?

The IUPAC name of 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one (CID 164975109) is 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one.

What is the SMILES notation for 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one?

The canonical SMILES for 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one is C.C.C.C.C.C.C.CC(C)NC(C)(C)C(=O)C(C)C.CC(C)NCC(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](CCCNC(N)=O)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C.CC(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C.

What is the InChIKey of 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one?

The InChIKey is DQZRMHZRWGCXNF-GJBFHAJPSA-N. The full InChI is InChI=1S/2C17H24N2O.2C12H25N3O2.C10H21NO.C8H17NO.7CH4/c2*1-11(2)17(20)16(19-12(3)4)9-13-10-18-15-8-6-5-7-14(13)15;2*1-8(2)11(16)10(15-9(3)4)6-5-7-14-12(13)17;1-7(2)9(12)10(5,6)11-8(3)4;1-6(2)8(10)5-9-7(3)4;;;;;;;/h2*5-8,10-12,16,18-19H,9H2,1-4H3;2*8-10,15H,5-7H2,1-4H3,(H3,13,14,17);7-8,11H,1-6H3;6-7,9H,5H2,1-4H3;7*1H4/t2*16-;2*10-;;;;;;;;;/m0000........./s1.

What are the key properties of 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one?

2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one has a molecular weight of 1458.30 g/mol, XLogP of 16.31, 36 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-2-(propan-2-ylamino)pentan-3-one;bis((2S)-1-(1H-indol-3-yl)-4-methyl-2-(propan-2-ylamino)pentan-3-one);methane;bis([(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]urea);3-methyl-1-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 164975109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).