1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

C37H51ClN4O3 — CID 10304776

IUPAC1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1
InChIInChI=1S/C37H51ClN4O3/c1-36(2,3)41-35(45)37(27-12-5-4-6-13-27)20-22-42(23-21-37)34(44)31(24-25-16-18-28(38)19-17-25)40-33(43)30-15-9-11-26-10-7-8-14-29(26)32(30)39/h7-8,10,14,16-19,27,30-32H,4-6,9,11-13,15,20-24,39H2,1-3H3,(H,40,43)(H,41,45)/t30?,31-,32?/m1/s1
InChIKeyORPYCWJPNJKZIA-ZQTUWSNISA-N
MW635.29 g/mol
LogP6.12
Rot. Bonds7

About 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide

1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (PubChem CID 10304776) has the molecular formula C37H51ClN4O3 and a molecular weight of 635.29 g/mol. Its IUPAC name is 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
PubChem CID10304776
Molecular FormulaC37H51ClN4O3
Molecular Weight635.29 g/mol
Exact Mass634.36
IUPAC Name1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1
InChIInChI=1S/C37H51ClN4O3/c1-36(2,3)41-35(45)37(27-12-5-4-6-13-27)20-22-42(23-21-37)34(44)31(24-25-16-18-28(38)19-17-25)40-33(43)30-15-9-11-26-10-7-8-14-29(26)32(30)39/h7-8,10,14,16-19,27,30-32H,4-6,9,11-13,15,20-24,39H2,1-3H3,(H,40,43)(H,41,45)/t30?,31-,32?/m1/s1
InChIKeyORPYCWJPNJKZIA-ZQTUWSNISA-N
XLogP6.12
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.29
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide (CID 10304776) is 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1.
What is the InChIKey of 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
The InChIKey is ORPYCWJPNJKZIA-ZQTUWSNISA-N. The full InChI is InChI=1S/C37H51ClN4O3/c1-36(2,3)41-35(45)37(27-12-5-4-6-13-27)20-22-42(23-21-37)34(44)31(24-25-16-18-28(38)19-17-25)40-33(43)30-15-9-11-26-10-7-8-14-29(26)32(30)39/h7-8,10,14,16-19,27,30-32H,4-6,9,11-13,15,20-24,39H2,1-3H3,(H,40,43)(H,41,45)/t30?,31-,32?/m1/s1.
What are the key properties of 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide?
1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide has a molecular weight of 635.29 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-cyclohexylpiperidine-4-carboxamide is sourced from PubChem (CID 10304776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).