(2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide

C53H72BN7O9 — CID 90165157

About (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide

(2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide (PubChem CID 90165157) has the molecular formula C53H72BN7O9 and a molecular weight of 962.01 g/mol. Its IUPAC name is (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide
• PubChem CID: 90165157
• Molecular Formula: C53H72BN7O9
• Molecular Weight: 962.01 g/mol
• Exact Mass: 961.55
• IUPAC Name: (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)CNC(=O)CCc4cc3ccc4OC)cc2)cc1
• InChI: InChI=1S/C53H72BN7O9/c1-8-9-12-33-14-16-34(17-15-33)35-18-20-36(21-19-35)48(64)59-40(13-10-11-26-55)49(65)61-46-38-22-24-42(68-7)37(27-38)23-25-45(62)56-30-41(60-47(63)31(2)57-51(46)67)50(66)58-32(3)54-69-44-29-39-28-43(52(39,4)5)53(44,6)70-54/h14-22,24,27,31-32,39-41,43-44,46H,8-13,23,25-26,28-30,55H2,1-7H3,(H,56,62)(H,57,67)(H,58,66)(H,59,64)(H,60,63)(H,61,65)/t31-,32-,39-,40-,41-,43-,44+,46-,53-/m0/s1
• InChIKey: LZJPPGFNQGTUEY-NMPBYIPQSA-N
• XLogP: 4.61
• TPSA: 228.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	7
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 (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide?

The IUPAC name of (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide (CID 90165157) is (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide.

What is the SMILES notation for (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide?

The canonical SMILES for (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)CNC(=O)CCc4cc3ccc4OC)cc2)cc1.

What is the InChIKey of (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide?

The InChIKey is LZJPPGFNQGTUEY-NMPBYIPQSA-N. The full InChI is InChI=1S/C53H72BN7O9/c1-8-9-12-33-14-16-34(17-15-33)35-18-20-36(21-19-35)48(64)59-40(13-10-11-26-55)49(65)61-46-38-22-24-42(68-7)37(27-38)23-25-45(62)56-30-41(60-47(63)31(2)57-51(46)67)50(66)58-32(3)54-69-44-29-39-28-43(52(39,4)5)53(44,6)70-54/h14-22,24,27,31-32,39-41,43-44,46H,8-13,23,25-26,28-30,55H2,1-7H3,(H,56,62)(H,57,67)(H,58,66)(H,59,64)(H,60,63)(H,61,65)/t31-,32-,39-,40-,41-,43-,44+,46-,53-/m0/s1.

What are the key properties of (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide?

(2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide has a molecular weight of 962.01 g/mol, XLogP of 4.61, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-15-methoxy-5-methyl-3,6,11-trioxo-N-[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),14,16-triene-8-carboxamide is sourced from PubChem (CID 90165157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).