(2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide

C32H62BN5O3 — CID 90088336

About (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide

(2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide (PubChem CID 90088336) has the molecular formula C32H62BN5O3 and a molecular weight of 575.69 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide
• PubChem CID: 90088336
• Molecular Formula: C32H62BN5O3
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.49
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide
• SMILES: CCCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H62BN5O3/c1-7-8-9-10-11-12-13-14-15-18-36-25(17-16-19-37-30(34)35)29(39)38-28(20-23(2)3)33-40-27-22-24-21-26(31(24,4)5)32(27,6)41-33/h23-28,36H,7-22H2,1-6H3,(H,38,39)(H4,34,35,37)/t24-,25-,26-,27+,28-,32-/m0/s1
• InChIKey: XIONZGAFEUISFV-GKWCIWIWSA-N
• XLogP: 5.33
• TPSA: 123.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	5.33
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)-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]-2-(undecylamino)pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide (CID 90088336) is (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide is CCCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide?

The InChIKey is XIONZGAFEUISFV-GKWCIWIWSA-N. The full InChI is InChI=1S/C32H62BN5O3/c1-7-8-9-10-11-12-13-14-15-18-36-25(17-16-19-37-30(34)35)29(39)38-28(20-23(2)3)33-40-27-22-24-21-26(31(24,4)5)32(27,6)41-33/h23-28,36H,7-22H2,1-6H3,(H,38,39)(H4,34,35,37)/t24-,25-,26-,27+,28-,32-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide?

(2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide has a molecular weight of 575.69 g/mol, XLogP of 5.33, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-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]-2-(undecylamino)pentanamide is sourced from PubChem (CID 90088336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).