N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide

C46H69N9O4 — CID 162652666

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide (PubChem CID 162652666) has the molecular formula C46H69N9O4 and a molecular weight of 812.12 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide
• PubChem CID: 162652666
• Molecular Formula: C46H69N9O4
• Molecular Weight: 812.12 g/mol
• Exact Mass: 811.55
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C46H69N9O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-42(56)53-39(26-21-28-50-46(48)49)44(58)55-41(30-34-32-52-38-25-20-18-23-36(34)38)45(59)54-40(43(47)57)29-33-31-51-37-24-19-17-22-35(33)37/h17-20,22-25,31-32,39-41,51-52H,2-16,21,26-30H2,1H3,(H2,47,57)(H,53,56)(H,54,59)(H,55,58)(H4,48,49,50)/t39-,40-,41-/m0/s1
• InChIKey: FKQXUYWYPVJXFL-YKXUKSTASA-N
• XLogP: 6.69
• TPSA: 226.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 5
• Rotatable Bonds: 30
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.12
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	8
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 N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide (CID 162652666) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide?

The InChIKey is FKQXUYWYPVJXFL-YKXUKSTASA-N. The full InChI is InChI=1S/C46H69N9O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-42(56)53-39(26-21-28-50-46(48)49)44(58)55-41(30-34-32-52-38-25-20-18-23-36(34)38)45(59)54-40(43(47)57)29-33-31-51-37-24-19-17-22-35(33)37/h17-20,22-25,31-32,39-41,51-52H,2-16,21,26-30H2,1H3,(H2,47,57)(H,53,56)(H,54,59)(H,55,58)(H4,48,49,50)/t39-,40-,41-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide has a molecular weight of 812.12 g/mol, XLogP of 6.69, 30 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide is sourced from PubChem (CID 162652666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).