3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine

C54H81ClN4O7 — CID 145344731

IUPAC3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNC(=O)C(C)(C)NC(=O)c2ccc(Cl)cc2OC2CCNCC2)CC1=O.CN
InChIInChI=1S/C53H76ClN3O7.CH5N/c1-29(2)45-42(59)28-53(21-24-56-49(63)50(5,6)57-47(60)36-10-9-33(54)26-43(36)64-34-16-22-55-23-17-34)20-15-40-35(46(45)53)11-12-44-51(7)18-13-32(30(3)39(51)14-19-52(40,44)8)25-41(58)37-27-38(31(37)4)48(61)62;1-2/h9-10,26,29-32,34-35,37-40,44,55H,11-25,27-28H2,1-8H3,(H,56,63)(H,57,60)(H,61,62);2H2,1H3
InChIKeyIVSJQIPEBLQPPY-UHFFFAOYSA-N
MW933.72 g/mol
LogP9.19
Rot. Bonds13

About 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine

3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine (PubChem CID 145344731) has the molecular formula C54H81ClN4O7 and a molecular weight of 933.72 g/mol. Its IUPAC name is 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine.

Molecular Properties

Compound Name3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine
PubChem CID145344731
Molecular FormulaC54H81ClN4O7
Molecular Weight933.72 g/mol
Exact Mass932.58
IUPAC Name3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine
SMILESCC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNC(=O)C(C)(C)NC(=O)c2ccc(Cl)cc2OC2CCNCC2)CC1=O.CN
InChIInChI=1S/C53H76ClN3O7.CH5N/c1-29(2)45-42(59)28-53(21-24-56-49(63)50(5,6)57-47(60)36-10-9-33(54)26-43(36)64-34-16-22-55-23-17-34)20-15-40-35(46(45)53)11-12-44-51(7)18-13-32(30(3)39(51)14-19-52(40,44)8)25-41(58)37-27-38(31(37)4)48(61)62;1-2/h9-10,26,29-32,34-35,37-40,44,55H,11-25,27-28H2,1-8H3,(H,56,63)(H,57,60)(H,61,62);2H2,1H3
InChIKeyIVSJQIPEBLQPPY-UHFFFAOYSA-N
XLogP9.19
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.72
LogP ≤ 59.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine?
The IUPAC name of 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine (CID 145344731) is 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine.
What is the SMILES notation for 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine?
The canonical SMILES for 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CCNC(=O)C(C)(C)NC(=O)c2ccc(Cl)cc2OC2CCNCC2)CC1=O.CN.
What is the InChIKey of 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine?
The InChIKey is IVSJQIPEBLQPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H76ClN3O7.CH5N/c1-29(2)45-42(59)28-53(21-24-56-49(63)50(5,6)57-47(60)36-10-9-33(54)26-43(36)64-34-16-22-55-23-17-34)20-15-40-35(46(45)53)11-12-44-51(7)18-13-32(30(3)39(51)14-19-52(40,44)8)25-41(58)37-27-38(31(37)4)48(61)62;1-2/h9-10,26,29-32,34-35,37-40,44,55H,11-25,27-28H2,1-8H3,(H,56,63)(H,57,60)(H,61,62);2H2,1H3.
What are the key properties of 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine?
3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine has a molecular weight of 933.72 g/mol, XLogP of 9.19, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3a-[2-[[2-[(4-chloro-2-piperidin-4-yloxybenzoyl)amino]-2-methylpropanoyl]amino]ethyl]-5b,8,11a-trimethyl-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;methanamine is sourced from PubChem (CID 145344731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).