(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide

C46H69BN8O9 — CID 153075615

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide (PubChem CID 153075615) has the molecular formula C46H69BN8O9 and a molecular weight of 888.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide
• PubChem CID: 153075615
• Molecular Formula: C46H69BN8O9
• Molecular Weight: 888.92 g/mol
• Exact Mass: 888.53
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1
• InChI: InChI=1S/C46H69BN8O9/c1-7-9-12-27-14-16-28(17-15-27)29-18-20-30(21-19-29)39(58)52-33(13-10-11-22-48)41(60)54-38(26(3)56)43(62)51-32(8-2)40(59)53-34(25-37(49)57)42(61)55-44(50)47-63-36-24-31-23-35(45(31,4)5)46(36,6)64-47/h14-21,26,31-36,38,44,56H,7-13,22-25,48,50H2,1-6H3,(H2,49,57)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)/t26?,31-,32-,33-,34-,35-,36?,38-,44+,46-/m0/s1
• InChIKey: VMFZUDQLZLAPHE-PDDKTAKTSA-N
• XLogP: 1.71
• TPSA: 279.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide (CID 153075615) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide?

The InChIKey is VMFZUDQLZLAPHE-PDDKTAKTSA-N. The full InChI is InChI=1S/C46H69BN8O9/c1-7-9-12-27-14-16-28(17-15-27)29-18-20-30(21-19-29)39(58)52-33(13-10-11-22-48)41(60)54-38(26(3)56)43(62)51-32(8-2)40(59)53-34(25-37(49)57)42(61)55-44(50)47-63-36-24-31-23-35(45(31,4)5)46(36,6)64-47/h14-21,26,31-36,38,44,56H,7-13,22-25,48,50H2,1-6H3,(H2,49,57)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)/t26?,31-,32-,33-,34-,35-,36?,38-,44+,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide has a molecular weight of 888.92 g/mol, XLogP of 1.71, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanediamide is sourced from PubChem (CID 153075615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).