(2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide

C47H79BN4O8 — CID 157359315

About (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide

(2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide (PubChem CID 157359315) has the molecular formula C47H79BN4O8 and a molecular weight of 838.98 g/mol. Its IUPAC name is (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide
• PubChem CID: 157359315
• Molecular Formula: C47H79BN4O8
• Molecular Weight: 838.98 g/mol
• Exact Mass: 838.60
• IUPAC Name: (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide
• SMILES: C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)CCCCC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C47H79BN4O8/c1-28(43(57)51-37(12-8-10-15-49)38(55)18-29(2)48-59-41-24-35-23-40(45(35,4)5)46(41,6)60-48)17-39(56)42(30(3)53)52-44(58)34(13-16-50)22-36(54)11-7-9-14-47-25-31-19-32(26-47)21-33(20-31)27-47/h28-35,37,40-42,53H,7-27,49-50H2,1-6H3,(H,51,57)(H,52,58)/t28-,29-,30-,31?,32?,33?,34-,35+,37+,40+,41-,42+,46+,47?/m1/s1
• InChIKey: LOEMEVOEGGKFTE-ARXQVBFOSA-N
• XLogP: 5.84
• TPSA: 200.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide?

The IUPAC name of (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide (CID 157359315) is (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide.

What is the SMILES notation for (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide?

The canonical SMILES for (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide is C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)CCCCC12CC3CC(CC(C3)C1)C2)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide?

The InChIKey is LOEMEVOEGGKFTE-ARXQVBFOSA-N. The full InChI is InChI=1S/C47H79BN4O8/c1-28(43(57)51-37(12-8-10-15-49)38(55)18-29(2)48-59-41-24-35-23-40(45(35,4)5)46(41,6)60-48)17-39(56)42(30(3)53)52-44(58)34(13-16-50)22-36(54)11-7-9-14-47-25-31-19-32(26-47)21-33(20-31)27-47/h28-35,37,40-42,53H,7-27,49-50H2,1-6H3,(H,51,57)(H,52,58)/t28-,29-,30-,31?,32?,33?,34-,35+,37+,40+,41-,42+,46+,47?/m1/s1.

What are the key properties of (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide?

(2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide has a molecular weight of 838.98 g/mol, XLogP of 5.84, 25 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-8-(1-adamantyl)-2-(2-aminoethyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide is sourced from PubChem (CID 157359315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).