2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide

C46H69BN10O11 — CID 146937412

About 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide

2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide (PubChem CID 146937412) has the molecular formula C46H69BN10O11 and a molecular weight of 948.93 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide
• PubChem CID: 146937412
• Molecular Formula: C46H69BN10O11
• Molecular Weight: 948.93 g/mol
• Exact Mass: 948.52
• IUPAC Name: 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)N[C@H](N)CNCC(=O)N[C@H](C(=O)N[C@@H](N)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1
• InChI: InChI=1S/C46H69BN10O11/c1-7-8-9-26-10-12-27(13-11-26)28-14-16-29(17-15-28)40(62)54-32(23-58)42(64)55-35(48)21-51-22-37(61)56-38(24(2)59)43(65)57-39(50)44(66)53-31(20-36(49)60)41(63)52-25(3)47-67-34-19-30-18-33(45(30,4)5)46(34,6)68-47/h10-17,24-25,30-35,38-39,51,58-59H,7-9,18-23,48,50H2,1-6H3,(H2,49,60)(H,52,63)(H,53,66)(H,54,62)(H,55,64)(H,56,61)(H,57,65)/t24?,25-,30-,31?,32+,33-,34+,35-,38-,39+,46-/m0/s1
• InChIKey: AGESNVDSKBOTLC-SOXRTZRFSA-N
• XLogP: -1.82
• TPSA: 340.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.93
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide?

The IUPAC name of 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide (CID 146937412) is 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide.

What is the SMILES notation for 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide?

The canonical SMILES for 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide is CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)N[C@H](N)CNCC(=O)N[C@H](C(=O)N[C@@H](N)C(=O)NC(CC(N)=O)C(=O)N[C@@H](C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.

What is the InChIKey of 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide?

The InChIKey is AGESNVDSKBOTLC-SOXRTZRFSA-N. The full InChI is InChI=1S/C46H69BN10O11/c1-7-8-9-26-10-12-27(13-11-26)28-14-16-29(17-15-28)40(62)54-32(23-58)42(64)55-35(48)21-51-22-37(61)56-38(24(2)59)43(65)57-39(50)44(66)53-31(20-36(49)60)41(63)52-25(3)47-67-34-19-30-18-33(45(30,4)5)46(34,6)68-47/h10-17,24-25,30-35,38-39,51,58-59H,7-9,18-23,48,50H2,1-6H3,(H2,49,60)(H,52,63)(H,53,66)(H,54,62)(H,55,64)(H,56,61)(H,57,65)/t24?,25-,30-,31?,32+,33-,34+,35-,38-,39+,46-/m0/s1.

What are the key properties of 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide?

2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide has a molecular weight of 948.93 g/mol, XLogP of -1.82, 24 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-amino-2-[[(2S)-2-[[2-[[(2S)-2-amino-2-[[(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]-3-hydroxypropanoyl]amino]ethyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-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]butanediamide is sourced from PubChem (CID 146937412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).