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

C42H70N6O4 — CID 159540762

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

(2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide (PubChem CID 159540762) has the molecular formula C42H70N6O4 and a molecular weight of 723.06 g/mol. Its IUPAC name is (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide
• PubChem CID: 159540762
• Molecular Formula: C42H70N6O4
• Molecular Weight: 723.06 g/mol
• Exact Mass: 722.55
• IUPAC Name: (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)C[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C42H70N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34(49)29-42(4,28-33-30-47-36-23-19-18-22-35(33)36)40(52)48-37(24-20-25-46-41(44)45)38(50)27-32(39(43)51)26-31(2)3/h18-19,22-23,30-32,37,47H,5-17,20-21,24-29H2,1-4H3,(H2,43,51)(H,48,52)(H4,44,45,46)/t32-,37+,42-/m1/s1
• InChIKey: FNUIVQWYLBOVTR-DDMJSYEZSA-N
• XLogP: 7.80
• TPSA: 186.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.06
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	5
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 (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide?

The IUPAC name of (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide (CID 159540762) is (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide.

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

The canonical SMILES for (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide is CCCCCCCCCCCCCCCC(=O)C[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(N)=O.

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

The InChIKey is FNUIVQWYLBOVTR-DDMJSYEZSA-N. The full InChI is InChI=1S/C42H70N6O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34(49)29-42(4,28-33-30-47-36-23-19-18-22-35(33)36)40(52)48-37(24-20-25-46-41(44)45)38(50)27-32(39(43)51)26-31(2)3/h18-19,22-23,30-32,37,47H,5-17,20-21,24-29H2,1-4H3,(H2,43,51)(H,48,52)(H4,44,45,46)/t32-,37+,42-/m1/s1.

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

(2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide has a molecular weight of 723.06 g/mol, XLogP of 7.80, 30 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]-2-(1H-indol-3-ylmethyl)-2-methyl-4-oxononadecanamide is sourced from PubChem (CID 159540762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).