7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid

C29H52N6O9 — CID 70697634

IUPAC7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NC(CCCC(NC(=O)CN)C(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)/t19-,20?,21?,22+/m0/s1
InChIKeyBGGBQBAMDUCKFN-ZGJBTBESSA-N
MW628.77 g/mol
LogP0.43
Rot. Bonds26

About 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid

7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid (PubChem CID 70697634) has the molecular formula C29H52N6O9 and a molecular weight of 628.77 g/mol. Its IUPAC name is 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid
PubChem CID70697634
Molecular FormulaC29H52N6O9
Molecular Weight628.77 g/mol
Exact Mass628.38
IUPAC Name7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NC(CCCC(NC(=O)CN)C(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)/t19-,20?,21?,22+/m0/s1
InChIKeyBGGBQBAMDUCKFN-ZGJBTBESSA-N
XLogP0.43
TPSA260.11 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 50.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid with MolForge

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Related Compounds

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Lys-Gln-Lys
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Lys-Glu-Lys
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Nocistatin
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FK 565
CID 115204
L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanine
CID 51351698
N-Palmitoyl glutamine
CID 52922071

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid?
The IUPAC name of 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid (CID 70697634) is 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid?
The canonical SMILES for 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid is CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)NC(CCCC(NC(=O)CN)C(N)=O)C(=O)O)C(=O)O.
What is the InChIKey of 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid?
The InChIKey is BGGBQBAMDUCKFN-ZGJBTBESSA-N. The full InChI is InChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)/t19-,20?,21?,22+/m0/s1.
What are the key properties of 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid?
7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid has a molecular weight of 628.77 g/mol, XLogP of 0.43, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(2-aminoacetyl)amino]-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 70697634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).