3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine

C51H77N3O6 — CID 145344633

About 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine

3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine (PubChem CID 145344633) has the molecular formula C51H77N3O6 and a molecular weight of 828.19 g/mol. Its IUPAC name is 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine
• PubChem CID: 145344633
• Molecular Formula: C51H77N3O6
• Molecular Weight: 828.19 g/mol
• Exact Mass: 827.58
• IUPAC Name: 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine
• SMILES: CNC.Cc1ccc(C(=O)NC(C)(C)CNC(=O)CC23CCC4C(CCC5C4(C)CCC4C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C2=C(C(C)C)C(=O)C3)cc1
• InChI: InChI=1S/C49H70N2O6.C2H7N/c1-27(2)42-39(53)24-49(25-41(54)50-26-46(6,7)51-44(55)31-12-10-28(3)11-13-31)21-18-37-33(43(42)49)14-15-40-47(8)19-16-32(29(4)36(47)17-20-48(37,40)9)22-38(52)34-23-35(30(34)5)45(56)57;1-3-2/h10-13,27,29-30,32-37,40H,14-26H2,1-9H3,(H,50,54)(H,51,55)(H,56,57);3H,1-2H3
• InChIKey: FFUXTBMFCNHJBK-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.19
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine?

The IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine (CID 145344633) is 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine is CNC.Cc1ccc(C(=O)NC(C)(C)CNC(=O)CC23CCC4C(CCC5C4(C)CCC4C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC45C)C2=C(C(C)C)C(=O)C3)cc1.

What is the InChIKey of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine?

The InChIKey is FFUXTBMFCNHJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N2O6.C2H7N/c1-27(2)42-39(53)24-49(25-41(54)50-26-46(6,7)51-44(55)31-12-10-28(3)11-13-31)21-18-37-33(43(42)49)14-15-40-47(8)19-16-32(29(4)36(47)17-20-48(37,40)9)22-38(52)34-23-35(30(34)5)45(56)57;1-3-2/h10-13,27,29-30,32-37,40H,14-26H2,1-9H3,(H,50,54)(H,51,55)(H,56,57);3H,1-2H3.

What are the key properties of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine?

3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine has a molecular weight of 828.19 g/mol, XLogP of 8.98, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-[(4-methylbenzoyl)amino]propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 145344633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).