(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide

C49H76BN7O7 — CID 159063507

About (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide

(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide (PubChem CID 159063507) has the molecular formula C49H76BN7O7 and a molecular weight of 886.00 g/mol. Its IUPAC name is (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide.

Molecular Properties

• Compound Name: (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide
• PubChem CID: 159063507
• Molecular Formula: C49H76BN7O7
• Molecular Weight: 886.00 g/mol
• Exact Mass: 885.59
• IUPAC Name: (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide
• SMILES: CCCCc1ccc(-c2ncc(C(=O)CC(CCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cn2)cc1
• InChI: InChI=1S/C49H76BN7O7/c1-7-8-13-33-16-18-34(19-17-33)45-54-29-36(30-55-45)40(58)26-35(20-23-53)47(62)57-38(14-9-11-21-51)41(59)24-31(2)46(61)56-39(15-10-12-22-52)42(60)25-32(3)50-63-44-28-37-27-43(48(37,4)5)49(44,6)64-50/h16-19,29-32,35,37-39,43-44H,7-15,20-28,51-53H2,1-6H3,(H,56,61)(H,57,62)/t31-,32-,35?,37+,38+,39+,43+,44-,49+/m1/s1
• InChIKey: JYTOXBNIQCOGBG-DIYHFCGQSA-N
• XLogP: 5.92
• TPSA: 231.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.00
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide?

The IUPAC name of (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide (CID 159063507) is (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide.

What is the SMILES notation for (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide?

The canonical SMILES for (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide is CCCCc1ccc(-c2ncc(C(=O)CC(CCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cn2)cc1.

What is the InChIKey of (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide?

The InChIKey is JYTOXBNIQCOGBG-DIYHFCGQSA-N. The full InChI is InChI=1S/C49H76BN7O7/c1-7-8-13-33-16-18-34(19-17-33)45-54-29-36(30-55-45)40(58)26-35(20-23-53)47(62)57-38(14-9-11-21-51)41(59)24-31(2)46(61)56-39(15-10-12-22-52)42(60)25-32(3)50-63-44-28-37-27-43(48(37,4)5)49(44,6)64-50/h16-19,29-32,35,37-39,43-44H,7-15,20-28,51-53H2,1-6H3,(H,56,61)(H,57,62)/t31-,32-,35?,37+,38+,39+,43+,44-,49+/m1/s1.

What are the key properties of (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide?

(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide has a molecular weight of 886.00 g/mol, XLogP of 5.92, 28 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide is sourced from PubChem (CID 159063507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).