(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide

C46H90N8O5 — CID 52942322

IUPAC(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C46H90N8O5/c1-2-3-4-5-6-7-8-9-10-12-15-19-22-34-43(56)53-41(32-25-28-37-49)46(59)54-40(31-24-27-36-48)45(58)51-38-29-20-17-14-11-13-16-18-21-33-42(55)52-39(44(50)57)30-23-26-35-47/h7-8,39-41H,2-6,9-38,47-49H2,1H3,(H2,50,57)(H,51,58)(H,52,55)(H,53,56)(H,54,59)/b8-7-/t39-,40-,41-/m0/s1
InChIKeyUBILXXBJRQLOPI-WIHHCQLQSA-N
MW835.28 g/mol
LogP6.59
Rot. Bonds43

About (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide

(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide (PubChem CID 52942322) has the molecular formula C46H90N8O5 and a molecular weight of 835.28 g/mol. Its IUPAC name is (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide
PubChem CID52942322
Molecular FormulaC46H90N8O5
Molecular Weight835.28 g/mol
Exact Mass834.70
IUPAC Name(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide
SMILESCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C46H90N8O5/c1-2-3-4-5-6-7-8-9-10-12-15-19-22-34-43(56)53-41(32-25-28-37-49)46(59)54-40(31-24-27-36-48)45(58)51-38-29-20-17-14-11-13-16-18-21-33-42(55)52-39(44(50)57)30-23-26-35-47/h7-8,39-41H,2-6,9-38,47-49H2,1H3,(H2,50,57)(H,51,58)(H,52,55)(H,53,56)(H,54,59)/b8-7-/t39-,40-,41-/m0/s1
InChIKeyUBILXXBJRQLOPI-WIHHCQLQSA-N
XLogP6.59
TPSA237.55 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.28
LogP ≤ 56.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide (CID 52942322) is (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide is CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide?
The InChIKey is UBILXXBJRQLOPI-WIHHCQLQSA-N. The full InChI is InChI=1S/C46H90N8O5/c1-2-3-4-5-6-7-8-9-10-12-15-19-22-34-43(56)53-41(32-25-28-37-49)46(59)54-40(31-24-27-36-48)45(58)51-38-29-20-17-14-11-13-16-18-21-33-42(55)52-39(44(50)57)30-23-26-35-47/h7-8,39-41H,2-6,9-38,47-49H2,1H3,(H2,50,57)(H,51,58)(H,52,55)(H,53,56)(H,54,59)/b8-7-/t39-,40-,41-/m0/s1.
What are the key properties of (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide?
(Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide has a molecular weight of 835.28 g/mol, XLogP of 6.59, 43 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[12-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-12-oxododecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadec-9-enamide is sourced from PubChem (CID 52942322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).