(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide

C46H63N7O13 — CID 101054746

IUPAC(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide
SMILESCOc1ccc2cc([C@H](C)C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OCc4ccccc4)[C@@H]3NC(C)=O)C(N)=O)C(N)=O)ccc2c1
InChIInChI=1S/C46H63N7O13/c1-25(30-14-15-32-22-33(63-5)17-16-31(32)21-30)43(60)49-20-10-9-13-34(41(47)58)52-37(56)19-18-35(42(48)59)53-44(61)26(2)50-45(62)27(3)65-40-38(51-28(4)55)46(66-36(23-54)39(40)57)64-24-29-11-7-6-8-12-29/h6-8,11-12,14-17,21-22,25-27,34-36,38-40,46,54,57H,9-10,13,18-20,23-24H2,1-5H3,(H2,47,58)(H2,48,59)(H,49,60)(H,50,62)(H,51,55)(H,52,56)(H,53,61)/t25-,26-,27+,34-,35+,36+,38+,39+,40+,46-/m0/s1
InChIKeyZEGBIBLCDCZJLT-PNBDMYGPSA-N
MW922.05 g/mol
LogP0.04
Rot. Bonds25

About (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide

(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide (PubChem CID 101054746) has the molecular formula C46H63N7O13 and a molecular weight of 922.05 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide
PubChem CID101054746
Molecular FormulaC46H63N7O13
Molecular Weight922.05 g/mol
Exact Mass921.45
IUPAC Name(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide
SMILESCOc1ccc2cc([C@H](C)C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OCc4ccccc4)[C@@H]3NC(C)=O)C(N)=O)C(N)=O)ccc2c1
InChIInChI=1S/C46H63N7O13/c1-25(30-14-15-32-22-33(63-5)17-16-31(32)21-30)43(60)49-20-10-9-13-34(41(47)58)52-37(56)19-18-35(42(48)59)53-44(61)26(2)50-45(62)27(3)65-40-38(51-28(4)55)46(66-36(23-54)39(40)57)64-24-29-11-7-6-8-12-29/h6-8,11-12,14-17,21-22,25-27,34-36,38-40,46,54,57H,9-10,13,18-20,23-24H2,1-5H3,(H2,47,58)(H2,48,59)(H,49,60)(H,50,62)(H,51,55)(H,52,56)(H,53,61)/t25-,26-,27+,34-,35+,36+,38+,39+,40+,46-/m0/s1
InChIKeyZEGBIBLCDCZJLT-PNBDMYGPSA-N
XLogP0.04
TPSA309.06 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.05
LogP ≤ 50.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide with MolForge

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Related Compounds

(4R)-4-[[(2S)-2-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10940879
(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 177470335
(2R)-2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[2-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[1-[[(2S)-1-[[(2R)-1-amino-5-[[(2S)-6-amino-1-[[(1R)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-aminohexanoyl]amino]propanoic acid
CID 101395196
(4R)-4-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
CID 10973817
benzyl (2R)-2-[[(2R)-2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoate
CID 98045869
4-[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid;N-(9,10-dihydroacridin-9-yl)-N-ethylnitramide
CID 20978633
2-[2-[[2-[[4-[2-[2-[3-acetamido-5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]propanoic acid
CID 168511093
2-[[2-[2-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoylamino]-3-methylbutanoyl]amino]-N'-[4-oxo-4-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butyl]pentanediamide
CID 6712906
(4R)-5-[[(2S)-6-acetamido-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-propoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 10724233
(2R)-2-[[(2S)-2-[[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetyl]amino]propanoyl]amino]-N'-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-6-oxohexyl]pentanediamide
CID 118708103
2-[[2-[[4-[2-[2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoyl]amino]-6,7-diamino-7-oxoheptanoyl]amino]propanoic acid
CID 168511139
(4R)-4-[[(2S)-1-[2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoic acid
CID 10897349

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide (CID 101054746) is (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide is COc1ccc2cc([C@H](C)C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OCc4ccccc4)[C@@H]3NC(C)=O)C(N)=O)C(N)=O)ccc2c1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide?
The InChIKey is ZEGBIBLCDCZJLT-PNBDMYGPSA-N. The full InChI is InChI=1S/C46H63N7O13/c1-25(30-14-15-32-22-33(63-5)17-16-31(32)21-30)43(60)49-20-10-9-13-34(41(47)58)52-37(56)19-18-35(42(48)59)53-44(61)26(2)50-45(62)27(3)65-40-38(51-28(4)55)46(66-36(23-54)39(40)57)64-24-29-11-7-6-8-12-29/h6-8,11-12,14-17,21-22,25-27,34-36,38-40,46,54,57H,9-10,13,18-20,23-24H2,1-5H3,(H2,47,58)(H2,48,59)(H,49,60)(H,50,62)(H,51,55)(H,52,56)(H,53,61)/t25-,26-,27+,34-,35+,36+,38+,39+,40+,46-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide?
(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide has a molecular weight of 922.05 g/mol, XLogP of 0.04, 25 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-N'-[(2S)-1-amino-6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-1-oxohexan-2-yl]pentanediamide is sourced from PubChem (CID 101054746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).