N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide

C34H63N7O5 — CID 72712882

IUPACN-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C34H63N7O5/c1-4-5-6-7-8-9-10-11-12-19-30(42)38-26(2)20-22-32(44)41-29(18-14-16-25-36)34(46)39-27(3)21-23-31(43)40-28(33(37)45)17-13-15-24-35/h20-23,26-29H,4-19,24-25,35-36H2,1-3H3,(H2,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/b22-20+,23-21+/t26-,27-,28-,29-/m0/s1
InChIKeyUTONXSNVVSRIFY-FAWLFVBVSA-N
MW649.92 g/mol
LogP2.74
Rot. Bonds28

About N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide

N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide (PubChem CID 72712882) has the molecular formula C34H63N7O5 and a molecular weight of 649.92 g/mol. Its IUPAC name is N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide
PubChem CID72712882
Molecular FormulaC34H63N7O5
Molecular Weight649.92 g/mol
Exact Mass649.49
IUPAC NameN-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C34H63N7O5/c1-4-5-6-7-8-9-10-11-12-19-30(42)38-26(2)20-22-32(44)41-29(18-14-16-25-36)34(46)39-27(3)21-23-31(43)40-28(33(37)45)17-13-15-24-35/h20-23,26-29H,4-19,24-25,35-36H2,1-3H3,(H2,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/b22-20+,23-21+/t26-,27-,28-,29-/m0/s1
InChIKeyUTONXSNVVSRIFY-FAWLFVBVSA-N
XLogP2.74
TPSA211.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.92
LogP ≤ 52.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide?
The IUPAC name of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide (CID 72712882) is N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide.
What is the SMILES notation for N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide?
The canonical SMILES for N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide?
The InChIKey is UTONXSNVVSRIFY-FAWLFVBVSA-N. The full InChI is InChI=1S/C34H63N7O5/c1-4-5-6-7-8-9-10-11-12-19-30(42)38-26(2)20-22-32(44)41-29(18-14-16-25-36)34(46)39-27(3)21-23-31(43)40-28(33(37)45)17-13-15-24-35/h20-23,26-29H,4-19,24-25,35-36H2,1-3H3,(H2,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/b22-20+,23-21+/t26-,27-,28-,29-/m0/s1.
What are the key properties of N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide?
N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide has a molecular weight of 649.92 g/mol, XLogP of 2.74, 28 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-5-[[(2S)-6-amino-1-[[(E,2S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopent-3-en-2-yl]dodecanamide is sourced from PubChem (CID 72712882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).