[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate

C27H45NO7 — CID 160737877

IUPAC[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate
SMILESCCCCCC(=O)C[C@H](C(=O)N[C@@H](COC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIInChI=1S/C27H45NO7/c1-8-9-10-11-21(30)14-22(18(4)5)26(33)28-23(15-34-19(6)29)24(31)13-20(12-17(2)3)25(32)27(7)16-35-27/h17-18,20,22-23H,8-16H2,1-7H3,(H,28,33)/t20-,22+,23+,27-/m1/s1
InChIKeyHNJPGVVAZIVZER-RLYAYYKLSA-N
MW495.66 g/mol
LogP3.83
Rot. Bonds18

About [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate

[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate (PubChem CID 160737877) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate.

Molecular Properties

Compound Name[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate
PubChem CID160737877
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate
SMILESCCCCCC(=O)C[C@H](C(=O)N[C@@H](COC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C
InChIInChI=1S/C27H45NO7/c1-8-9-10-11-21(30)14-22(18(4)5)26(33)28-23(15-34-19(6)29)24(31)13-20(12-17(2)3)25(32)27(7)16-35-27/h17-18,20,22-23H,8-16H2,1-7H3,(H,28,33)/t20-,22+,23+,27-/m1/s1
InChIKeyHNJPGVVAZIVZER-RLYAYYKLSA-N
XLogP3.83
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide
CID 158244020
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 71495651
N-[(2S)-1-[[(2S)-3-acetamido-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 71495649
(2-amino-4-oxotridecyl) acetate
CID 161199425
(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(2R)-2-(aminomethyl)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 76844706
N-[1-[[3-[acetyl(methyl)amino]-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobut-3-en-2-yl]hexanamide
CID 123837215
(2S,5S)-6-(difluoromethoxy)-2-(difluoromethoxymethyl)-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
CID 158022959
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
azane;15-propan-2-yltriacontane-14,17-dione
CID 166691893
(4R,7S)-4-[[(2S)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl]-7-[[(2R,5S)-2,6-dimethyl-4-oxo-5-[[(2S)-4-oxo-2-propan-2-ylnonadecanoyl]amino]heptanoyl]amino]-6-oxooctanoic acid
CID 158330766
(2S)-N-[(3S,4S,7S)-8-[[(2R,5R)-5-[[(2S,5R)-1-amino-5-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-6-methyl-3-oxoheptan-2-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]amino]-7-(aminomethyl)-3-methyl-5,8-dioxooctan-4-yl]-2-(aminomethyl)-4-oxoundecanamide
CID 161065867

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate?
The IUPAC name of [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate (CID 160737877) is [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate.
What is the SMILES notation for [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate?
The canonical SMILES for [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate is CCCCCC(=O)C[C@H](C(=O)N[C@@H](COC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(C)C.
What is the InChIKey of [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate?
The InChIKey is HNJPGVVAZIVZER-RLYAYYKLSA-N. The full InChI is InChI=1S/C27H45NO7/c1-8-9-10-11-21(30)14-22(18(4)5)26(33)28-23(15-34-19(6)29)24(31)13-20(12-17(2)3)25(32)27(7)16-35-27/h17-18,20,22-23H,8-16H2,1-7H3,(H,28,33)/t20-,22+,23+,27-/m1/s1.
What are the key properties of [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate?
[(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate has a molecular weight of 495.66 g/mol, XLogP of 3.83, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-methyl-5-[(2R)-2-methyloxirane-2-carbonyl]-3-oxo-2-[[(2S)-4-oxo-2-propan-2-ylnonanoyl]amino]octyl] acetate is sourced from PubChem (CID 160737877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).