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]hexadecanamide

C44H65N9O4 — CID 162644074

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]hexadecanamide

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]hexadecanamide (PubChem CID 162644074) has the molecular formula C44H65N9O4 and a molecular weight of 784.06 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]hexadecanamide.

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]hexadecanamide
• PubChem CID: 162644074
• Molecular Formula: C44H65N9O4
• Molecular Weight: 784.06 g/mol
• Exact Mass: 783.52
• 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]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=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/C44H65N9O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-40(54)51-37(24-19-26-48-44(46)47)42(56)53-39(28-32-30-50-36-23-18-16-21-34(32)36)43(57)52-38(41(45)55)27-31-29-49-35-22-17-15-20-33(31)35/h15-18,20-23,29-30,37-39,49-50H,2-14,19,24-28H2,1H3,(H2,45,55)(H,51,54)(H,52,57)(H,53,56)(H4,46,47,48)/t37-,38-,39-/m0/s1
• InChIKey: VSAFGKJRYAIIHK-IGMOWHQGSA-N
• XLogP: 5.91
• TPSA: 226.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.06
LogP ≤ 5	5.91
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]hexadecanamide?

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]hexadecanamide (CID 162644074) 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]hexadecanamide.

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]hexadecanamide?

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]hexadecanamide is CCCCCCCCCCCCCCCC(=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]hexadecanamide?

The InChIKey is VSAFGKJRYAIIHK-IGMOWHQGSA-N. The full InChI is InChI=1S/C44H65N9O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-40(54)51-37(24-19-26-48-44(46)47)42(56)53-39(28-32-30-50-36-23-18-16-21-34(32)36)43(57)52-38(41(45)55)27-31-29-49-35-22-17-15-20-33(31)35/h15-18,20-23,29-30,37-39,49-50H,2-14,19,24-28H2,1H3,(H2,45,55)(H,51,54)(H,52,57)(H,53,56)(H4,46,47,48)/t37-,38-,39-/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]hexadecanamide?

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]hexadecanamide has a molecular weight of 784.06 g/mol, XLogP of 5.91, 28 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]hexadecanamide is sourced from PubChem (CID 162644074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).