3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane

C35H46N8O11 — CID 159733727

IUPAC3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane
SMILESC.C.CC[C@H](C)c1noc([C@H](CC(C)=O)NC(=O)c2cccc(C(=O)O)c2)n1.NC(=O)C[C@H](NC(=O)c1cccc(C(=O)O)c1)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C18H21N3O5.C15H17N5O6.2CH4/c1-4-10(2)15-20-17(26-21-15)14(8-11(3)22)19-16(23)12-6-5-7-13(9-12)18(24)25;16-9(6-21)12-19-14(26-20-12)10(5-11(17)22)18-13(23)7-2-1-3-8(4-7)15(24)25;;/h5-7,9-10,14H,4,8H2,1-3H3,(H,19,23)(H,24,25);1-4,9-10,21H,5-6,16H2,(H2,17,22)(H,18,23)(H,24,25);2*1H4/t10-,14-;9-,10-;;/m00../s1
InChIKeyNBOHNJBIAGLRQN-FIPPYQNSSA-N
MW754.80 g/mol
LogP3.11
Rot. Bonds16

About 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane

3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane (PubChem CID 159733727) has the molecular formula C35H46N8O11 and a molecular weight of 754.80 g/mol. Its IUPAC name is 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane.

Molecular Properties

Compound Name3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane
PubChem CID159733727
Molecular FormulaC35H46N8O11
Molecular Weight754.80 g/mol
Exact Mass754.33
IUPAC Name3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane
SMILESC.C.CC[C@H](C)c1noc([C@H](CC(C)=O)NC(=O)c2cccc(C(=O)O)c2)n1.NC(=O)C[C@H](NC(=O)c1cccc(C(=O)O)c1)c1nc([C@@H](N)CO)no1
InChIInChI=1S/C18H21N3O5.C15H17N5O6.2CH4/c1-4-10(2)15-20-17(26-21-15)14(8-11(3)22)19-16(23)12-6-5-7-13(9-12)18(24)25;16-9(6-21)12-19-14(26-20-12)10(5-11(17)22)18-13(23)7-2-1-3-8(4-7)15(24)25;;/h5-7,9-10,14H,4,8H2,1-3H3,(H,19,23)(H,24,25);1-4,9-10,21H,5-6,16H2,(H2,17,22)(H,18,23)(H,24,25);2*1H4/t10-,14-;9-,10-;;/m00../s1
InChIKeyNBOHNJBIAGLRQN-FIPPYQNSSA-N
XLogP3.11
TPSA317.05 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 53.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane with MolForge

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Related Compounds

(3S)-3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-[[benzyl(ethyl)carbamoyl]amino]propanamide
CID 122541647
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
1-benzyl-3-[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]-1-ethylurea
CID 134259414
(2S)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]heptanoic acid
CID 157069455
(2S)-5-amino-2-[[3-amino-1-[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-5-oxopentanoic acid
CID 166862589
1-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 163609874
3-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-(butylsulfonylamino)propanamide
CID 166862727
3-(5-acetyl-2-pyridinyl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 125448468
N-[(1S)-1-[3-(4-acetylphenyl)-1,2,4-oxadiazol-5-yl]-2-hydroxyethyl]benzamide
CID 122581632
3-[(1-amino-1-oxopropan-2-yl)carbamoyl]benzoic acid
CID 43545835
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258067
N-[(2S)-butan-2-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 92729267

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane?
The IUPAC name of 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane (CID 159733727) is 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane.
What is the SMILES notation for 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane?
The canonical SMILES for 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane is C.C.CC[C@H](C)c1noc([C@H](CC(C)=O)NC(=O)c2cccc(C(=O)O)c2)n1.NC(=O)C[C@H](NC(=O)c1cccc(C(=O)O)c1)c1nc([C@@H](N)CO)no1.
What is the InChIKey of 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane?
The InChIKey is NBOHNJBIAGLRQN-FIPPYQNSSA-N. The full InChI is InChI=1S/C18H21N3O5.C15H17N5O6.2CH4/c1-4-10(2)15-20-17(26-21-15)14(8-11(3)22)19-16(23)12-6-5-7-13(9-12)18(24)25;16-9(6-21)12-19-14(26-20-12)10(5-11(17)22)18-13(23)7-2-1-3-8(4-7)15(24)25;;/h5-7,9-10,14H,4,8H2,1-3H3,(H,19,23)(H,24,25);1-4,9-10,21H,5-6,16H2,(H2,17,22)(H,18,23)(H,24,25);2*1H4/t10-,14-;9-,10-;;/m00../s1.
What are the key properties of 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane?
3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane has a molecular weight of 754.80 g/mol, XLogP of 3.11, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoyl]benzoic acid;3-[[(1S)-1-[3-[(2S)-butan-2-yl]-1,2,4-oxadiazol-5-yl]-3-oxobutyl]carbamoyl]benzoic acid;methane is sourced from PubChem (CID 159733727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).