(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

C32H51N5O12 — CID 174194156

IUPAC(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
SMILESCC(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)(C)C)C(C)C)c1
InChIInChI=1S/C32H51N5O12/c1-15(2)21(37-32(5,6)7)27(42)35-18(9-8-12-34-31(33)46)26(41)36-19-13-17(14-47-29(45)16(3)4)10-11-20(19)48-30-24(40)22(38)23(39)25(49-30)28(43)44/h10-11,13,15-16,18,21-25,30,37-40H,8-9,12,14H2,1-7H3,(H,35,42)(H,36,41)(H,43,44)(H3,33,34,46)/t18?,21?,22-,23-,24+,25-,30+/m0/s1
InChIKeyULFBTMPCYQMLGO-ICQFOWDYSA-N
MW697.78 g/mol
LogP-0.06
Rot. Bonds16

About (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

(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 (PubChem CID 174194156) has the molecular formula C32H51N5O12 and a molecular weight of 697.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174194156
Molecular FormulaC32H51N5O12
Molecular Weight697.78 g/mol
Exact Mass697.35
IUPAC Name(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
SMILESCC(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)(C)C)C(C)C)c1
InChIInChI=1S/C32H51N5O12/c1-15(2)21(37-32(5,6)7)27(42)35-18(9-8-12-34-31(33)46)26(41)36-19-13-17(14-47-29(45)16(3)4)10-11-20(19)48-30-24(40)22(38)23(39)25(49-30)28(43)44/h10-11,13,15-16,18,21-25,30,37-40H,8-9,12,14H2,1-7H3,(H,35,42)(H,36,41)(H,43,44)(H3,33,34,46)/t18?,21?,22-,23-,24+,25-,30+/m0/s1
InChIKeyULFBTMPCYQMLGO-ICQFOWDYSA-N
XLogP-0.06
TPSA268.10 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 5-0.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129102134
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(3S,5R)-6-[2-[3-[[(2S)-2-amino-6-[(3-hydroxy-2,2-dimethylpropanoyl)amino]hexanoyl]amino]propanoylamino]-4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-methylcarbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 145375010
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
(2S)-2-(tert-butylamino)-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 149486153
6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175628455
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 174259287
6-[4-(deuteriocarbonyloxymethyl)-2-(hexanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162024797

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(C)(C)C)C(C)C)c1.
What is the InChIKey of (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?
The InChIKey is ULFBTMPCYQMLGO-ICQFOWDYSA-N. The full InChI is InChI=1S/C32H51N5O12/c1-15(2)21(37-32(5,6)7)27(42)35-18(9-8-12-34-31(33)46)26(41)36-19-13-17(14-47-29(45)16(3)4)10-11-20(19)48-30-24(40)22(38)23(39)25(49-30)28(43)44/h10-11,13,15-16,18,21-25,30,37-40H,8-9,12,14H2,1-7H3,(H,35,42)(H,36,41)(H,43,44)(H3,33,34,46)/t18?,21?,22-,23-,24+,25-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 697.78 g/mol, XLogP of -0.06, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174194156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).