(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide

C46H73N5O5 — CID 159888266

IUPAC(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)C(CC(=O)[C@H](N)CC(C)C)Cc1ccccc1)CCCNC(=O)[C@H](CC(=O)[C@H](N)CC(C)C)Cc1ccccc1
InChIInChI=1S/C46H73N5O5/c1-6-7-8-9-16-23-44(54)51(26-17-24-49-45(55)38(30-36-19-12-10-13-20-36)32-42(52)40(47)28-34(2)3)27-18-25-50-46(56)39(31-37-21-14-11-15-22-37)33-43(53)41(48)29-35(4)5/h10-15,19-22,34-35,38-41H,6-9,16-18,23-33,47-48H2,1-5H3,(H,49,55)(H,50,56)/t38-,39?,40+,41+/m0/s1
InChIKeyCJAXAXUICUVWKS-KIPBVNIUSA-N
MW776.12 g/mol
LogP6.57
Rot. Bonds30

About (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide

(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide (PubChem CID 159888266) has the molecular formula C46H73N5O5 and a molecular weight of 776.12 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide
PubChem CID159888266
Molecular FormulaC46H73N5O5
Molecular Weight776.12 g/mol
Exact Mass775.56
IUPAC Name(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)C(CC(=O)[C@H](N)CC(C)C)Cc1ccccc1)CCCNC(=O)[C@H](CC(=O)[C@H](N)CC(C)C)Cc1ccccc1
InChIInChI=1S/C46H73N5O5/c1-6-7-8-9-16-23-44(54)51(26-17-24-49-45(55)38(30-36-19-12-10-13-20-36)32-42(52)40(47)28-34(2)3)27-18-25-50-46(56)39(31-37-21-14-11-15-22-37)33-43(53)41(48)29-35(4)5/h10-15,19-22,34-35,38-41H,6-9,16-18,23-33,47-48H2,1-5H3,(H,49,55)(H,50,56)/t38-,39?,40+,41+/m0/s1
InChIKeyCJAXAXUICUVWKS-KIPBVNIUSA-N
XLogP6.57
TPSA164.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide with MolForge

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Related Compounds

N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
CID 129151968
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
[(2R)-1-[3-[3-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]propyl-octanoylamino]propylamino]-4-methyl-1-oxopentan-2-yl]azanium
CID 140787331
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894
N-[3-(3-methylbutanoylamino)propyl]-N-phenyloctanamide
CID 42702502
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
4-amino-2-methyltetradecan-5-one
CID 116553430
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
(2S)-2-[[3-[3-[2-[(1S)-1-carboxy-2-phenylethyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propyl-decanoylamino]propylamino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
CID 129139397
[(2S)-1-[3-[3-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]propyl-dodecanoylamino]propylamino]-3-methyl-1-oxobutan-2-yl]azanium
CID 140787333
(2S)-2-amino-3-phenylpropanoic acid;decanoic acid
CID 121267394

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide?
The IUPAC name of (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide (CID 159888266) is (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide.
What is the SMILES notation for (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide?
The canonical SMILES for (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide is CCCCCCCC(=O)N(CCCNC(=O)C(CC(=O)[C@H](N)CC(C)C)Cc1ccccc1)CCCNC(=O)[C@H](CC(=O)[C@H](N)CC(C)C)Cc1ccccc1.
What is the InChIKey of (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide?
The InChIKey is CJAXAXUICUVWKS-KIPBVNIUSA-N. The full InChI is InChI=1S/C46H73N5O5/c1-6-7-8-9-16-23-44(54)51(26-17-24-49-45(55)38(30-36-19-12-10-13-20-36)32-42(52)40(47)28-34(2)3)27-18-25-50-46(56)39(31-37-21-14-11-15-22-37)33-43(53)41(48)29-35(4)5/h10-15,19-22,34-35,38-41H,6-9,16-18,23-33,47-48H2,1-5H3,(H,49,55)(H,50,56)/t38-,39?,40+,41+/m0/s1.
What are the key properties of (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide?
(2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide has a molecular weight of 776.12 g/mol, XLogP of 6.57, 30 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-N-[3-[3-[[(2S,5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoyl]amino]propyl-octanoylamino]propyl]-2-benzyl-7-methyl-4-oxooctanamide is sourced from PubChem (CID 159888266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).