6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid

C29H45N7O7 — CID 88908973

IUPAC6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid
SMILESC#CC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC(/C=C\C)=C/C=C)C(=O)NCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C29H45N7O7/c1-4-11-20(12-5-2)17-23(28(41)33-18-25(38)35-22(29(42)43)14-8-10-16-31)36-26(39)19-32-27(40)21(13-7-9-15-30)34-24(37)6-3/h3-5,11-12,21-23H,1,7-10,13-19,30-31H2,2H3,(H,32,40)(H,33,41)(H,34,37)(H,35,38)(H,36,39)(H,42,43)/b12-5-,20-11+
InChIKeyMSWGJENNFFEDHG-APEUYPCRSA-N
MW603.72 g/mol
LogP-1.27
Rot. Bonds22

About 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid

6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 88908973) has the molecular formula C29H45N7O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid
PubChem CID88908973
Molecular FormulaC29H45N7O7
Molecular Weight603.72 g/mol
Exact Mass603.34
IUPAC Name6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid
SMILESC#CC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC(/C=C\C)=C/C=C)C(=O)NCC(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C29H45N7O7/c1-4-11-20(12-5-2)17-23(28(41)33-18-25(38)35-22(29(42)43)14-8-10-16-31)36-26(39)19-32-27(40)21(13-7-9-15-30)34-24(37)6-3/h3-5,11-12,21-23H,1,7-10,13-19,30-31H2,2H3,(H,32,40)(H,33,41)(H,34,37)(H,35,38)(H,36,39)(H,42,43)/b12-5-,20-11+
InChIKeyMSWGJENNFFEDHG-APEUYPCRSA-N
XLogP-1.27
TPSA234.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 5-1.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid (CID 88908973) is 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid is C#CC(=O)NC(CCCCN)C(=O)NCC(=O)NC(CC(/C=C\C)=C/C=C)C(=O)NCC(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid?
The InChIKey is MSWGJENNFFEDHG-APEUYPCRSA-N. The full InChI is InChI=1S/C29H45N7O7/c1-4-11-20(12-5-2)17-23(28(41)33-18-25(38)35-22(29(42)43)14-8-10-16-31)36-26(39)19-32-27(40)21(13-7-9-15-30)34-24(37)6-3/h3-5,11-12,21-23H,1,7-10,13-19,30-31H2,2H3,(H,32,40)(H,33,41)(H,34,37)(H,35,38)(H,36,39)(H,42,43)/b12-5-,20-11+.
What are the key properties of 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid?
6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 603.72 g/mol, XLogP of -1.27, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[[(4Z)-2-[[2-[[6-amino-2-(prop-2-ynoylamino)hexanoyl]amino]acetyl]amino]-4-[(Z)-prop-1-enyl]hepta-4,6-dienoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 88908973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).