(9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide

C41H69N7O3 — CID 102343767

About (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide (PubChem CID 102343767) has the molecular formula C41H69N7O3 and a molecular weight of 708.05 g/mol. Its IUPAC name is (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

• Compound Name: (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide
• PubChem CID: 102343767
• Molecular Formula: C41H69N7O3
• Molecular Weight: 708.05 g/mol
• Exact Mass: 707.55
• IUPAC Name: (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)NCCCCNCCCN
• InChI: InChI=1S/C41H69N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-39(49)47-38(32-34-33-46-36-24-18-17-23-35(34)36)41(51)48-37(25-21-27-42)40(50)45-31-20-19-29-44-30-22-28-43/h6-7,9-10,17-18,23-24,33,37-38,44,46H,2-5,8,11-16,19-22,25-32,42-43H2,1H3,(H,45,50)(H,47,49)(H,48,51)/b7-6-,10-9-/t37-,38-/m0/s1
• InChIKey: KJNXVOFMHQTQMT-UARBGEAHSA-N
• XLogP: 6.07
• TPSA: 167.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.05
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide?

The IUPAC name of (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide (CID 102343767) is (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide.

What is the SMILES notation for (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide?

The canonical SMILES for (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN)C(=O)NCCCCNCCCN.

What is the InChIKey of (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide?

The InChIKey is KJNXVOFMHQTQMT-UARBGEAHSA-N. The full InChI is InChI=1S/C41H69N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-39(49)47-38(32-34-33-46-36-24-18-17-23-35(34)36)41(51)48-37(25-21-27-42)40(50)45-31-20-19-29-44-30-22-28-43/h6-7,9-10,17-18,23-24,33,37-38,44,46H,2-5,8,11-16,19-22,25-32,42-43H2,1H3,(H,45,50)(H,47,49)(H,48,51)/b7-6-,10-9-/t37-,38-/m0/s1.

What are the key properties of (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide?

(9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide has a molecular weight of 708.05 g/mol, XLogP of 6.07, 31 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z,12Z)-N-[(2S)-1-[[(2S)-5-amino-1-[4-(3-aminopropylamino)butylamino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 102343767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).