(2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide

C42H68FN5O4 — CID 159797953

About (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide

(2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide (PubChem CID 159797953) has the molecular formula C42H68FN5O4 and a molecular weight of 726.04 g/mol. Its IUPAC name is (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide
• PubChem CID: 159797953
• Molecular Formula: C42H68FN5O4
• Molecular Weight: 726.04 g/mol
• Exact Mass: 725.53
• IUPAC Name: (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)C[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CC(C)C)C(C)=O
• InChI: InChI=1S/C42H68FN5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36(50)26-33(25-34-29-47-38-22-21-35(43)28-37(34)38)41(52)48-39(20-18-23-46-42(44)45)40(51)27-32(31(4)49)24-30(2)3/h21-22,28-30,32-33,39,47H,5-20,23-27H2,1-4H3,(H,48,52)(H4,44,45,46)/t32?,33-,39-/m0/s1
• InChIKey: LUVGIAKJVZBBCT-CREJZUARSA-N
• XLogP: 8.66
• TPSA: 160.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.04
LogP ≤ 5	8.66
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide?

The IUPAC name of (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide (CID 159797953) is (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide.

What is the SMILES notation for (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide?

The canonical SMILES for (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide is CCCCCCCCCCCCCCCC(=O)C[C@H](Cc1c[nH]c2ccc(F)cc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CC(C)C)C(C)=O.

What is the InChIKey of (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide?

The InChIKey is LUVGIAKJVZBBCT-CREJZUARSA-N. The full InChI is InChI=1S/C42H68FN5O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-36(50)26-33(25-34-29-47-38-22-21-35(43)28-37(34)38)41(52)48-39(20-18-23-46-42(44)45)40(51)27-32(31(4)49)24-30(2)3/h21-22,28-30,32-33,39,47H,5-20,23-27H2,1-4H3,(H,48,52)(H4,44,45,46)/t32?,33-,39-/m0/s1.

What are the key properties of (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide?

(2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide has a molecular weight of 726.04 g/mol, XLogP of 8.66, 30 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,7R)-7-acetyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-[(5-fluoro-1H-indol-3-yl)methyl]-4-oxononadecanamide is sourced from PubChem (CID 159797953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).