(2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide

C32H52BN5O4 — CID 90088303

About (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide (PubChem CID 90088303) has the molecular formula C32H52BN5O4 and a molecular weight of 581.61 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide
• PubChem CID: 90088303
• Molecular Formula: C32H52BN5O4
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.41
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide
• SMILES: CCc1ccc(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C32H52BN5O4/c1-7-21-10-12-22(13-11-21)14-15-28(39)37-24(9-8-16-36-30(34)35)29(40)38-27(17-20(2)3)33-41-26-19-23-18-25(31(23,4)5)32(26,6)42-33/h10-13,20,23-27H,7-9,14-19H2,1-6H3,(H,37,39)(H,38,40)(H4,34,35,36)/t23-,24-,25-,26+,27-,32-/m0/s1
• InChIKey: YZEIXPDOTFGTDK-RNIJEGEASA-N
• XLogP: 3.52
• TPSA: 141.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide (CID 90088303) is (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide is CCc1ccc(CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide?

The InChIKey is YZEIXPDOTFGTDK-RNIJEGEASA-N. The full InChI is InChI=1S/C32H52BN5O4/c1-7-21-10-12-22(13-11-21)14-15-28(39)37-24(9-8-16-36-30(34)35)29(40)38-27(17-20(2)3)33-41-26-19-23-18-25(31(23,4)5)32(26,6)42-33/h10-13,20,23-27H,7-9,14-19H2,1-6H3,(H,37,39)(H,38,40)(H4,34,35,36)/t23-,24-,25-,26+,27-,32-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide?

(2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide has a molecular weight of 581.61 g/mol, XLogP of 3.52, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[3-(4-ethylphenyl)propanoylamino]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide is sourced from PubChem (CID 90088303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).