2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid

C31H47N5O11 — CID 178048277

IUPAC2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid
SMILESCC(C)CC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)N(C)CC(=O)O)O1
InChIInChI=1S/C31H47N5O11/c1-17(2)11-25(38)34-22(7-6-10-33-31(32)44)28(41)35-21-9-8-19(16-45-30(43)18(3)4)12-23(21)46-27-14-20(37)13-24(47-27)29(42)36(5)15-26(39)40/h8-9,12,17-18,20,22,24,27,37H,6-7,10-11,13-16H2,1-5H3,(H,34,38)(H,35,41)(H,39,40)(H3,32,33,44)
InChIKeyRUTGOOGKJYRBFH-UHFFFAOYSA-N
MW665.74 g/mol
LogP1.09
Rot. Bonds17

About 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid

2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid (PubChem CID 178048277) has the molecular formula C31H47N5O11 and a molecular weight of 665.74 g/mol. Its IUPAC name is 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid
PubChem CID178048277
Molecular FormulaC31H47N5O11
Molecular Weight665.74 g/mol
Exact Mass665.33
IUPAC Name2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid
SMILESCC(C)CC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)N(C)CC(=O)O)O1
InChIInChI=1S/C31H47N5O11/c1-17(2)11-25(38)34-22(7-6-10-33-31(32)44)28(41)35-21-9-8-19(16-45-30(43)18(3)4)12-23(21)46-27-14-20(37)13-24(47-27)29(42)36(5)15-26(39)40/h8-9,12,17-18,20,22,24,27,37H,6-7,10-11,13-16H2,1-5H3,(H,34,38)(H,35,41)(H,39,40)(H3,32,33,44)
InChIKeyRUTGOOGKJYRBFH-UHFFFAOYSA-N
XLogP1.09
TPSA235.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[2-[[2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 174194156
4-hydroxy-6-[5-(propanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 171804662
6-[5-(carbamoyloxymethyl)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 176950287
4-[4-[2-[[4-hydroxy-6-[5-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carbonyl]amino]ethylamino]-3,3-dimethyl-4-oxobutoxy]-4-methylpentanoic acid
CID 178048726
(2S,3S,4S,5R,6S)-6-[5-(acetyloxymethyl)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[3-(3-oxobutoxy)propanoylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171804539
4-hydroxy-6-[5-(methoxymethyl)-2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]phenoxy]oxane-2-carboxylic acid
CID 176680138
4-hydroxy-6-[2-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]but-2-enoyl]amino]acetyl]amino]-5-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid;methanol;propanoic acid
CID 171804388
(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
CID 167248692
(2S,4S,6S)-6-[2-[3-[[2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-(carboxyoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 144831446
6-[2-[3-[[3-amino-2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-(3-methylbutanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 178093637
(2S)-2-[5-(acetyloxymethyl)-2-[[(2R)-5-(carbamoylamino)-2-[[(2R)-1-hydroxy-3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenoxy]propanoic acid
CID 178048139
[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 162430896

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid (CID 178048277) is 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid is CC(C)CC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)N(C)CC(=O)O)O1.
What is the InChIKey of 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid?
The InChIKey is RUTGOOGKJYRBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O11/c1-17(2)11-25(38)34-22(7-6-10-33-31(32)44)28(41)35-21-9-8-19(16-45-30(43)18(3)4)12-23(21)46-27-14-20(37)13-24(47-27)29(42)36(5)15-26(39)40/h8-9,12,17-18,20,22,24,27,37H,6-7,10-11,13-16H2,1-5H3,(H,34,38)(H,35,41)(H,39,40)(H3,32,33,44).
What are the key properties of 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid?
2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid has a molecular weight of 665.74 g/mol, XLogP of 1.09, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-[[5-(carbamoylamino)-2-(3-methylbutanoylamino)pentanoyl]amino]-5-(2-methylpropanoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 178048277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).