(2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide

C38H70BN5O9S — CID 147352695

About (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide

(2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 147352695) has the molecular formula C38H70BN5O9S and a molecular weight of 783.88 g/mol. Its IUPAC name is (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide
• PubChem CID: 147352695
• Molecular Formula: C38H70BN5O9S
• Molecular Weight: 783.88 g/mol
• Exact Mass: 783.50
• IUPAC Name: (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide
• SMILES: C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C(CCCCN)CS(=O)(=O)CCN(C)C)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C38H70BN5O9S/c1-24(19-31(47)34(26(3)45)43-36(49)27(13-9-11-15-40)23-54(50,51)18-17-44(7)8)35(48)42-29(14-10-12-16-41)30(46)20-25(2)39-52-33-22-28-21-32(37(28,4)5)38(33,6)53-39/h24-29,32-34,45H,9-23,40-41H2,1-8H3,(H,42,48)(H,43,49)/t24-,25-,26-,27?,28+,29+,32+,33-,34+,38+/m1/s1
• InChIKey: DFSCXRPZCFXRBC-GHHGXKIKSA-N
• XLogP: 1.86
• TPSA: 220.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.88
LogP ≤ 5	1.86
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,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide?

The IUPAC name of (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 147352695) is (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide is C[C@H](CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)C(CCCCN)CS(=O)(=O)CCN(C)C)[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,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide?

The InChIKey is DFSCXRPZCFXRBC-GHHGXKIKSA-N. The full InChI is InChI=1S/C38H70BN5O9S/c1-24(19-31(47)34(26(3)45)43-36(49)27(13-9-11-15-40)23-54(50,51)18-17-44(7)8)35(48)42-29(14-10-12-16-41)30(46)20-25(2)39-52-33-22-28-21-32(37(28,4)5)38(33,6)53-39/h24-29,32-34,45H,9-23,40-41H2,1-8H3,(H,42,48)(H,43,49)/t24-,25-,26-,27?,28+,29+,32+,33-,34+,38+/m1/s1.

What are the key properties of (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide?

(2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide has a molecular weight of 783.88 g/mol, XLogP of 1.86, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-5-[[(2S)-6-amino-2-[2-(dimethylamino)ethylsulfonylmethyl]hexanoyl]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]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 147352695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).