(2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide

C41H66N6O4 — CID 157251566

About (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide

(2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide (PubChem CID 157251566) has the molecular formula C41H66N6O4 and a molecular weight of 707.02 g/mol. Its IUPAC name is (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide
• PubChem CID: 157251566
• Molecular Formula: C41H66N6O4
• Molecular Weight: 707.02 g/mol
• Exact Mass: 706.51
• IUPAC Name: (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC1CC1)C(N)=O
• InChI: InChI=1S/C41H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-34(48)27-32(26-33-29-46-36-20-16-15-19-35(33)36)40(51)47-37(21-17-24-45-41(43)44)38(49)28-31(39(42)50)25-30-22-23-30/h15-16,19-20,29-32,37,46H,2-14,17-18,21-28H2,1H3,(H2,42,50)(H,47,51)(H4,43,44,45)/t31-,32+,37+/m1/s1
• InChIKey: MGLRQQFQOVWWAU-PRMRKMRISA-N
• XLogP: 7.17
• TPSA: 186.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.02
LogP ≤ 5	7.17
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 (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide?

The IUPAC name of (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide (CID 157251566) is (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide.

What is the SMILES notation for (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide?

The canonical SMILES for (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide is CCCCCCCCCCCCCCCC(=O)C[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC1CC1)C(N)=O.

What is the InChIKey of (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide?

The InChIKey is MGLRQQFQOVWWAU-PRMRKMRISA-N. The full InChI is InChI=1S/C41H66N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-34(48)27-32(26-33-29-46-36-20-16-15-19-35(33)36)40(51)47-37(21-17-24-45-41(43)44)38(49)28-31(39(42)50)25-30-22-23-30/h15-16,19-20,29-32,37,46H,2-14,17-18,21-28H2,1H3,(H2,42,50)(H,47,51)(H4,43,44,45)/t31-,32+,37+/m1/s1.

What are the key properties of (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide?

(2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide has a molecular weight of 707.02 g/mol, XLogP of 7.17, 30 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,7R)-8-amino-7-(cyclopropylmethyl)-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]-2-(1H-indol-3-ylmethyl)-4-oxononadecanamide is sourced from PubChem (CID 157251566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).